MMsINC Database Search


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MMsINC code: MMs02191028

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Clc1nc2c(cc1)cccc2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6286 kcal/mol

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

Topological Properties
Globularity: 0.00693076	Sterimol/B1: 2.16984	Sterimol/B2: 2.20587	Sterimol/B3: 3.08447
Sterimol/B4: 5.35396	Sterimol/L: 10.5275

Surface and Volume Properties
Accessible surface: 349.027	Positive charged surface: 153.187	Negative charged surface: 190.305	Volume: 157.125
Hydrophobic surface: 274.656	Hydrophilic surface: 74.371

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.