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MMsINC code: MMs02222223

Type: Ionized
Formula: C₁₅H₁₃ClN₃O₂-

SMILES:

Clc1ccc(cc1)CN(N=Nc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C15H14ClN3O2/c1-19(10-11-2-6-13(16)7-3-11)18-17-14-8-4-12(5-9-14)15(20)21/h2-9H,10H2,1H3,(H,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3086 kcal/mol

Physical Properties
Molecular Weight: 302.741 g/mol	logS: -3.95873	SlogP: 3.1006	Reactive groups: 0

Topological Properties
Globularity: 0.059986	Sterimol/B1: 2.16105	Sterimol/B2: 2.2354	Sterimol/B3: 4.69609
Sterimol/B4: 7.37094	Sterimol/L: 16.5151

Surface and Volume Properties
Accessible surface: 550.021	Positive charged surface: 276.667	Negative charged surface: 273.355	Volume: 277.25
Hydrophobic surface: 450.21	Hydrophilic surface: 99.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02222222
NCID-ZINC01559457