MMsINC Database Search


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MMsINC code: MMs00005878

Type: Neutral
Formula: C₇H₃Cl₂N

SMILES:

Clc1cc(cc(Cl)c1)C#N

InChI:

InChI=1/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.605 kcal/mol

Physical Properties
Molecular Weight: 172.014 g/mol	logS: -3.20439	SlogP: 2.86508	Reactive groups: 0

Topological Properties
Globularity: 4.28517e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 3.53674
Sterimol/B4: 5.95371	Sterimol/L: 9.84964

Surface and Volume Properties
Accessible surface: 330.641	Positive charged surface: 96.1099	Negative charged surface: 234.532	Volume: 143
Hydrophobic surface: 251.319	Hydrophilic surface: 79.322

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.