MMsINC Database Search


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MMsINC code: MMs00002598

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Clc1c2c(nccc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2601 kcal/mol

Physical Properties
Molecular Weight: 179.606 g/mol	logS: -2.34576	SlogP: 2.5938	Reactive groups: 0

Topological Properties
Globularity: 0.00727629	Sterimol/B1: 2.14973	Sterimol/B2: 2.23746	Sterimol/B3: 4.36233
Sterimol/B4: 5.21584	Sterimol/L: 9.99014

Surface and Volume Properties
Accessible surface: 343.298	Positive charged surface: 174.926	Negative charged surface: 162.836	Volume: 157.75
Hydrophobic surface: 274.478	Hydrophilic surface: 68.82

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.