MMsINC Database Search


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

MMsINC code: MMs01514727

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₂

SMILES:

Clc1cc(NNC=C2CCCCC2)ccc1Cl

InChI:

InChI=1/C13H16Cl2N2/c14-12-7-6-11(8-13(12)15)17-16-9-10-4-2-1-3-5-10/h6-9,16-17H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7603 kcal/mol

Physical Properties
Molecular Weight: 271.191 g/mol	logS: -3.90614	SlogP: 4.7579	Reactive groups: 0

Topological Properties
Globularity: 0.033343	Sterimol/B1: 2.55777	Sterimol/B2: 2.86158	Sterimol/B3: 3.33019
Sterimol/B4: 6.52089	Sterimol/L: 15.4273

Surface and Volume Properties
Accessible surface: 496.807	Positive charged surface: 256.492	Negative charged surface: 240.315	Volume: 251.375
Hydrophobic surface: 469.674	Hydrophilic surface: 27.133

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.