MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006378

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂

SMILES:

Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)C#N

InChI:

InChI=1/C15H12Cl2N2/c16-14-5-1-12(2-6-14)9-19(11-18)10-13-3-7-15(17)8-4-13/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5343 kcal/mol

Physical Properties
Molecular Weight: 291.181 g/mol	logS: -4.92614	SlogP: 5.00948	Reactive groups: 0

Topological Properties
Globularity: 0.0717885	Sterimol/B1: 2.61739	Sterimol/B2: 4.24191	Sterimol/B3: 4.49687
Sterimol/B4: 4.69245	Sterimol/L: 16.7876

Surface and Volume Properties
Accessible surface: 509.481	Positive charged surface: 205.519	Negative charged surface: 303.963	Volume: 266.75
Hydrophobic surface: 435.471	Hydrophilic surface: 74.01

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.