MMsINC Database Search


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MMsINC code: MMs02853287

Type: Neutral
Formula: C₉H₇Cl₂N

SMILES:

Clc1ccc(cc1)CC(Cl)C#N

InChI:

InChI=1/C9H7Cl2N/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9H,5H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0585 kcal/mol

Physical Properties
Molecular Weight: 200.068 g/mol	logS: -3.29685	SlogP: 3.43335	Reactive groups: 0

Topological Properties
Globularity: 0.0821704	Sterimol/B1: 2.42378	Sterimol/B2: 2.62883	Sterimol/B3: 3.62691
Sterimol/B4: 4.88987	Sterimol/L: 13.2114

Surface and Volume Properties
Accessible surface: 377.797	Positive charged surface: 141.635	Negative charged surface: 236.162	Volume: 176.25
Hydrophobic surface: 247.36	Hydrophilic surface: 130.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.