MMsINC Database Search


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MMsINC code: MMs02682945

Type: Neutral
Formula: C₁₃H₉ClN₂

SMILES:

Clc1ccccc1-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C13H9ClN2/c14-11-6-2-1-5-10(11)12-9-16-8-4-3-7-13(16)15-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4982 kcal/mol

Physical Properties
Molecular Weight: 228.682 g/mol	logS: -3.74519	SlogP: 3.701	Reactive groups: 0

Topological Properties
Globularity: 1.34949e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09988	Sterimol/B3: 2.72206
Sterimol/B4: 5.94472	Sterimol/L: 13.6868

Surface and Volume Properties
Accessible surface: 426.744	Positive charged surface: 197.838	Negative charged surface: 228.905	Volume: 214.25
Hydrophobic surface: 405.954	Hydrophilic surface: 20.79

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.