MMsINC Database Search


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MMsINC code: MMs02258130

Type: Neutral
Formula: C₁₉H₁₂ClN

SMILES:

Clc1cc(ccc1)-c1nc2c(c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7185 kcal/mol

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

Topological Properties
Globularity: 0.0373788	Sterimol/B1: 2.4754	Sterimol/B2: 2.51213	Sterimol/B3: 4.08415
Sterimol/B4: 8.42522	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 509.156	Positive charged surface: 218.093	Negative charged surface: 272.776	Volume: 274.875
Hydrophobic surface: 491.663	Hydrophilic surface: 17.493

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.