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MMsINC code: MMs00318357

Type: Ionized
Formula: C₁₂H₈ClN₂O₂-

SMILES:

Clc1ccccc1Nc1ncccc1C(=O)[O-]

InChI:

InChI=1/C12H9ClN2O2/c13-9-5-1-2-6-10(9)15-11-8(12(16)17)4-3-7-14-11/h1-7H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1386 kcal/mol

Physical Properties
Molecular Weight: 247.661 g/mol	logS: -3.02246	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.00506232	Sterimol/B1: 2.097	Sterimol/B2: 2.68221	Sterimol/B3: 3.07034
Sterimol/B4: 6.39525	Sterimol/L: 12.687

Surface and Volume Properties
Accessible surface: 420.744	Positive charged surface: 206.939	Negative charged surface: 213.805	Volume: 216.125
Hydrophobic surface: 335.475	Hydrophilic surface: 85.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00318356
ASINEX-ZINC04216355