MMsINC Database Search


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MMsINC code: MMs02828312

Type: Neutral
Formula: C₉H₆ClNO

SMILES:

Clc1cc(O)c2ncccc2c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.302 kcal/mol

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

Topological Properties
Globularity: 0.00689146	Sterimol/B1: 2.13051	Sterimol/B2: 2.24368	Sterimol/B3: 3.81241
Sterimol/B4: 4.64708	Sterimol/L: 10.6424

Surface and Volume Properties
Accessible surface: 346.836	Positive charged surface: 174.5	Negative charged surface: 166.801	Volume: 156.375
Hydrophobic surface: 278.017	Hydrophilic surface: 68.819

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.