IMPPAT Phytochemical information: 
1-Methyl-3-nitro-1-nitrosoguanidine
1-Methyl-3-nitro-1-nitrosoguanidine
Summary

SMILES: O=NN(C(=N)N[N+](=O)[O-])C
InChI: InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)
InChIKey: VZUNGTLZRAYYDE-UHFFFAOYSA-N
DeepSMILES: O=NNC=N)N[N+]=O)[O-]))))C
Functional groups: CN(N=O)C(=N)N[N+](=O)[O-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Guanidines
Synonymous chemical names:
n-methyl-n'-nitro-n-nitrosoguanidine
External chemical identifiers:
CID:CID_135436526; ChEMBL:CHEMBL440287; ChEBI:CHEBI:21759; ZINC:ZINC000004416378; FDASRS:12H3O2UGSF; SureChEMBL:SCHEMBL51610; MolPort-003-925-469
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Methyl-3-nitro-1-nitrosoguanidine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 147.09
Log P RDKit -0.68
Topological polar surface area (Å2) RDKit 111.69
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 10
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 1
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
1-Methyl-3-nitro-1-nitrosoguanidine
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 4
Ghose filter RDKit Failed
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 0.17644
1-Methyl-3-nitro-1-nitrosoguanidine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.15
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 5
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No