MMsINC Database Search


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MMsINC code: MMs02632746

Type: Neutral
Formula: C₁₂H₈Cl₂N₂

SMILES:

Clc1ccccc1\C=N\c1ncc(Cl)cc1

InChI:

InChI=1/C12H8Cl2N2/c13-10-5-6-12(16-8-10)15-7-9-3-1-2-4-11(9)14/h1-8H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9703 kcal/mol

Physical Properties
Molecular Weight: 251.116 g/mol	logS: -3.83132	SlogP: 4.139	Reactive groups: 0

Topological Properties
Globularity: 1.61596e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 2.80495
Sterimol/B4: 5.47874	Sterimol/L: 15.3147

Surface and Volume Properties
Accessible surface: 448.469	Positive charged surface: 212.196	Negative charged surface: 236.272	Volume: 220.125
Hydrophobic surface: 416.143	Hydrophilic surface: 32.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.