MMsINC Database Search


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MMsINC code: MMs02271857

Type: Neutral
Formula: C₉H₆ClN

SMILES:

Clc1ccc(cc1)\C=C\C#N

InChI:

InChI=1/C9H6ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0096 kcal/mol

Physical Properties
Molecular Weight: 163.607 g/mol	logS: -2.97592	SlogP: 2.87678	Reactive groups: 0

Topological Properties
Globularity: 1.28177e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 2.51087
Sterimol/B4: 5.14938	Sterimol/L: 13.2557

Surface and Volume Properties
Accessible surface: 354.244	Positive charged surface: 139.167	Negative charged surface: 215.078	Volume: 157.5
Hydrophobic surface: 268.752	Hydrophilic surface: 85.492

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.