MMsINC Database Search


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MMsINC code: MMs00005201

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂

SMILES:

Clc1cc(N)c(cc1C(C#N)c1ccc(Cl)cc1)C

InChI:

InChI=1/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3877 kcal/mol

Physical Properties
Molecular Weight: 291.181 g/mol	logS: -4.78967	SlogP: 4.5395	Reactive groups: 0

Topological Properties
Globularity: 0.171993	Sterimol/B1: 2.24352	Sterimol/B2: 4.16018	Sterimol/B3: 5.42333
Sterimol/B4: 7.55988	Sterimol/L: 13.2601

Surface and Volume Properties
Accessible surface: 496.18	Positive charged surface: 210.813	Negative charged surface: 285.367	Volume: 262.125
Hydrophobic surface: 376.864	Hydrophilic surface: 119.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.