MMsINC Database Search


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MMsINC code: MMs02251595

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂

SMILES:

Clc1cccc(Cl)c1/C(=C\c1ccc(N(C)C)cc1)/C#N

InChI:

InChI=1/C17H14Cl2N2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.152 kcal/mol

Physical Properties
Molecular Weight: 317.219 g/mol	logS: -5.41511	SlogP: 5.12358	Reactive groups: 0

Topological Properties
Globularity: 0.147742	Sterimol/B1: 4.15224	Sterimol/B2: 4.32905	Sterimol/B3: 5.00161
Sterimol/B4: 5.53972	Sterimol/L: 13.6946

Surface and Volume Properties
Accessible surface: 519.662	Positive charged surface: 284.069	Negative charged surface: 235.593	Volume: 293
Hydrophobic surface: 453.948	Hydrophilic surface: 65.714

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.