MMsINC Database Search


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MMsINC code: MMs01742735

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Clc1nc2cc(O)ccc2cc1

InChI:

InChI=1/C9H6ClNO/c10-9-4-2-6-1-3-7(12)5-8(6)11-9/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0508 kcal/mol

Physical Properties
Molecular Weight: 179.606 g/mol	logS: -2.65702	SlogP: 2.5938	Reactive groups: 0

Topological Properties
Globularity: 0.00610668	Sterimol/B1: 2.18784	Sterimol/B2: 2.19474	Sterimol/B3: 2.55768
Sterimol/B4: 5.72072	Sterimol/L: 11.0814

Surface and Volume Properties
Accessible surface: 349.552	Positive charged surface: 151.337	Negative charged surface: 192.68	Volume: 155
Hydrophobic surface: 269.758	Hydrophilic surface: 79.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.