MMsINC Database Search


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MMsINC code: MMs03242234

Type: Neutral
Formula: C₁₉H₁₂ClN

SMILES:

Clc1ccc(cc1)-c1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H12ClN/c20-14-11-9-13(10-12-14)19-17-7-2-1-5-15(17)16-6-3-4-8-18(16)21-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6271 kcal/mol

Physical Properties
Molecular Weight: 289.765 g/mol	logS: -6.98077	SlogP: 5.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0334128	Sterimol/B1: 2.46704	Sterimol/B2: 2.51698	Sterimol/B3: 3.21278
Sterimol/B4: 8.44459	Sterimol/L: 15.4473

Surface and Volume Properties
Accessible surface: 509.539	Positive charged surface: 220.233	Negative charged surface: 271.019	Volume: 273.375
Hydrophobic surface: 492.045	Hydrophilic surface: 17.494

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.