logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC05000672

 MMsINC code: MMs00429797
Type: Neutral
Formula: C13H22N6
SMILES:   n1c(nc(nc1NC(C)C)NCC=C)N1CCCC1
InChI:   InChI=1/C13H22N6/c1-4-7-14-11-16-12(15-10(2)3)18-13(17-11)19-8-5-6-9-19/h4,10H,1,5-9H2,2-3H3,(H2,14,15,16,17,18)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-13.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -3.47878  SlogP: 1.89  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735471  Sterimol/B1: 2.41413  Sterimol/B2: 2.55623  Sterimol/B3: 4.10034
  Sterimol/B4: 10.3897  Sterimol/L: 13.2135 
 
 Surface and Volume Properties
  Accessible surface: 545.252  Positive charged surface: 414.922  Negative charged surface: 130.329  Volume: 272.5
  Hydrophobic surface: 347.551  Hydrophilic surface: 197.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.