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MMsINC code: MMs02110209

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

Clc1ccc(N\C(\NN)=C/[N+](=O)[O-])cc1

InChI:

InChI=1/C8H9ClN4O2/c9-6-1-3-7(4-2-6)11-8(12-10)5-13(14)15/h1-5,11-12H,10H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1956 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -2.74171	SlogP: 1.2908	Reactive groups: 1

Topological Properties
Globularity: 0.0486987	Sterimol/B1: 2.097	Sterimol/B2: 3.5118	Sterimol/B3: 4.45426
Sterimol/B4: 4.49594	Sterimol/L: 12.649

Surface and Volume Properties
Accessible surface: 410.147	Positive charged surface: 178.744	Negative charged surface: 231.403	Volume: 187.375
Hydrophobic surface: 228.165	Hydrophilic surface: 181.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.