MMsINC Database Search


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MMsINC code: MMs00014562

Type: Neutral
Formula: C₈H₆ClNO

SMILES:

Clc1ccccc1CN=C=O

InChI:

InChI=1/C8H6ClNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2683 kcal/mol

Physical Properties
Molecular Weight: 167.595 g/mol	logS: -1.99352	SlogP: 2.4422	Reactive groups: 1

Topological Properties
Globularity: 0.0869116	Sterimol/B1: 2.4887	Sterimol/B2: 2.69854	Sterimol/B3: 3.03192
Sterimol/B4: 6.22726	Sterimol/L: 10.9772

Surface and Volume Properties
Accessible surface: 340.593	Positive charged surface: 160.77	Negative charged surface: 179.822	Volume: 153.25
Hydrophobic surface: 242.075	Hydrophilic surface: 98.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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.