IMPPAT Phytochemical information: 
Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)-
Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)-
Summary

SMILES: Clc1ccccc1/C=N/NC(=O)c1nonc1N
InChI: InChI=1S/C10H8ClN5O2/c11-7-4-2-1-3-6(7)5-13-14-10(17)8-9(12)16-18-15-8/h1-5H,(H2,12,16)(H,14,17)/b13-5+
InChIKey: UVOMLBOQNYUYTK-WLRTZDKTSA-N
DeepSMILES: Clcccccc6/C=N/NC=O)cnonc5N
Scaffold Graph/Node/Bond level: O=C(NN=Cc1ccccc1)c1cnon1
Scaffold Graph/Node level: OC(NNCC1CCCCC1)C1CNON1
Scaffold Graph level: CC(CCCC1CCCCC1)C1CCCC1
Functional groups: cCl; c/C=N/NC(c)=O; c1cnon1; cN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Halobenzenes
Synonymous chemical names:
furazane-3-carbohydrazide,4-amino-n2-(2-chlorobenzylideno)
External chemical identifiers:
CID:CID_9579755; ZINC:ZINC000000035902; MolPort-002-792-360
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 265.66
Log P RDKit 1.07
Topological polar surface area (Å2) RDKit 106.4
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.637591
Furazane-3-carbohydrazide, 4-amino-N2-(2-chlorobenzylideno)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.62
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No