MMsINC Database Search


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MMsINC code: MMs00049468

Type: Neutral
Formula: C₈H₆ClN

SMILES:

Clc1cc(ccc1C#N)C

InChI:

InChI=1/C8H6ClN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3086 kcal/mol

Physical Properties
Molecular Weight: 151.596 g/mol	logS: -2.94402	SlogP: 2.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0212694	Sterimol/B1: 2.10256	Sterimol/B2: 2.51217	Sterimol/B3: 3.78702
Sterimol/B4: 4.58648	Sterimol/L: 10.7546

Surface and Volume Properties
Accessible surface: 328.151	Positive charged surface: 140.764	Negative charged surface: 187.387	Volume: 144.125
Hydrophobic surface: 256.031	Hydrophilic surface: 72.12

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.