MMsINC Database Search


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MMsINC code: MMs00101024

Type: Neutral
Formula: C₁₃H₈ClNO

SMILES:

Clc1cc2nc(oc2cc1)-c1ccccc1

InChI:

InChI=1/C13H8ClNO/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3147 kcal/mol

Physical Properties
Molecular Weight: 229.666 g/mol	logS: -5.43484	SlogP: 4.1482	Reactive groups: 0

Topological Properties
Globularity: 1.84845e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09901	Sterimol/B3: 3.87368
Sterimol/B4: 4.04166	Sterimol/L: 14.8302

Surface and Volume Properties
Accessible surface: 432.629	Positive charged surface: 195.81	Negative charged surface: 236.819	Volume: 210.375
Hydrophobic surface: 393.313	Hydrophilic surface: 39.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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.