MMsINC Database Search


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MMsINC code: MMs02191332

Type: Neutral
Formula: C₁₄H₁₂ClN

SMILES:

Clc1cc(\N=C\c2ccc(cc2)C)ccc1

InChI:

InChI=1/C14H12ClN/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(15)9-14/h2-10H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6647 kcal/mol

Physical Properties
Molecular Weight: 229.71 g/mol	logS: -4.51783	SlogP: 4.39902	Reactive groups: 0

Topological Properties
Globularity: 0.0235268	Sterimol/B1: 2.73581	Sterimol/B2: 2.96044	Sterimol/B3: 3.51333
Sterimol/B4: 4.79211	Sterimol/L: 15.1213

Surface and Volume Properties
Accessible surface: 474.43	Positive charged surface: 236.384	Negative charged surface: 238.046	Volume: 229.375
Hydrophobic surface: 457.853	Hydrophilic surface: 16.577

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.