MMsINC Database Search


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

MMsINC code: MMs03469446

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)CCCc2cc1Cl

InChI:

InChI=1/C13H12Cl2N4/c14-8-4-6-2-1-3-10-11(7(6)5-9(8)15)12(16)19-13(17)18-10/h4-5H,1-3H2,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9148 kcal/mol

Physical Properties
Molecular Weight: 295.173 g/mol	logS: -5.4245	SlogP: 3.10344	Reactive groups: 0

Topological Properties
Globularity: 0.111994	Sterimol/B1: 2.78267	Sterimol/B2: 3.8043	Sterimol/B3: 4.1494
Sterimol/B4: 5.51934	Sterimol/L: 14.0183

Surface and Volume Properties
Accessible surface: 469.104	Positive charged surface: 255.493	Negative charged surface: 211.401	Volume: 246.625
Hydrophobic surface: 305.72	Hydrophilic surface: 163.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.