MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00236701

Type: Ionized
Formula: C₁₂H₈ClN₂O₂-

SMILES:

Clc1ccc(Nc2ncccc2C(=O)[O-])cc1

InChI:

InChI=1/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/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)=24.487 kcal/mol

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

Topological Properties
Globularity: 7.71244e-08	Sterimol/B1: 2.09785	Sterimol/B2: 2.09833	Sterimol/B3: 3.25239
Sterimol/B4: 6.0073	Sterimol/L: 13.9225

Surface and Volume Properties
Accessible surface: 433.785	Positive charged surface: 196.807	Negative charged surface: 236.978	Volume: 214
Hydrophobic surface: 339.106	Hydrophilic surface: 94.679

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

search links for this molecule:

Parent related molecule:

MMs00236700
ASINEX-ZINC01329537