MMsINC Database Search


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MMsINC code: MMs00655596

Type: Neutral
Formula: C₁₁H₆ClNO

SMILES:

Clc1ccccc1-c1oc(cc1)C#N

InChI:

InChI=1/C11H6ClNO/c12-10-4-2-1-3-9(10)11-6-5-8(7-13)14-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8412 kcal/mol

Physical Properties
Molecular Weight: 203.628 g/mol	logS: -4.61685	SlogP: 3.47168	Reactive groups: 0

Topological Properties
Globularity: 0.0470182	Sterimol/B1: 2.53029	Sterimol/B2: 2.54819	Sterimol/B3: 3.28224
Sterimol/B4: 5.6088	Sterimol/L: 13.0232

Surface and Volume Properties
Accessible surface: 392.306	Positive charged surface: 172.537	Negative charged surface: 219.769	Volume: 183.875
Hydrophobic surface: 300.788	Hydrophilic surface: 91.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.