MMsINC Database Search


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MMsINC code: MMs02818023

Type: Neutral
Formula: C₁₅H₁₂ClN

SMILES:

Clc1ccc(\N=C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H12ClN/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-12H/b7-4+,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8189 kcal/mol

Physical Properties
Molecular Weight: 241.721 g/mol	logS: -4.54973	SlogP: 4.7557	Reactive groups: 0

Topological Properties
Globularity: 0.0161746	Sterimol/B1: 2.68102	Sterimol/B2: 2.721	Sterimol/B3: 3.40822
Sterimol/B4: 4.09159	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 496.425	Positive charged surface: 227.725	Negative charged surface: 268.7	Volume: 242
Hydrophobic surface: 473.073	Hydrophilic surface: 23.352

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.