MMsINC Database Search


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MMsINC code: MMs00599312

Type: Neutral
Formula: C₁₃H₉Cl₂N

SMILES:

Clc1cc(ccc1)\C=N\c1ccc(Cl)cc1

InChI:

InChI=1/C13H9Cl2N/c14-11-4-6-13(7-5-11)16-9-10-2-1-3-12(15)8-10/h1-9H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5997 kcal/mol

Physical Properties
Molecular Weight: 250.128 g/mol	logS: -4.7782	SlogP: 4.744	Reactive groups: 0

Topological Properties
Globularity: 0.0264307	Sterimol/B1: 2.2032	Sterimol/B2: 2.6463	Sterimol/B3: 3.35514
Sterimol/B4: 5.81194	Sterimol/L: 15.4119

Surface and Volume Properties
Accessible surface: 460.503	Positive charged surface: 186.712	Negative charged surface: 273.792	Volume: 227.625
Hydrophobic surface: 445.793	Hydrophilic surface: 14.71

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.