MMsINC Database Search


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MMsINC code: MMs02632719

Type: Neutral
Formula: C₁₂H₈Cl₂N₂

SMILES:

Clc1ccc(cc1)\C=N\c1ncc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5563 kcal/mol

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

Topological Properties
Globularity: 1.32325e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09931	Sterimol/B3: 2.50643
Sterimol/B4: 5.12198	Sterimol/L: 16.5241

Surface and Volume Properties
Accessible surface: 456.12	Positive charged surface: 206.413	Negative charged surface: 249.707	Volume: 221.375
Hydrophobic surface: 421.259	Hydrophilic surface: 34.861

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.