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


PUBCHEM-ZINC05669798

 MMsINC code: MMs03341411
Type: Ionized
Formula: C13H24N6+2
SMILES:   [NH2+]1CCN(CC1)c1nc(nc(N2CC[NH2+]CC2)c1)C
InChI:   InChI=1/C13H22N6/c1-11-16-12(18-6-2-14-3-7-18)10-13(17-11)19-8-4-15-5-9-19/h10,14-15H,2-9H2,1H3/p+2

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)=79.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -0.54015  SlogP: -2.44818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063105  Sterimol/B1: 1.969  Sterimol/B2: 3.48851  Sterimol/B3: 3.49997
  Sterimol/B4: 7.90136  Sterimol/L: 14.3833 
 
 Surface and Volume Properties
  Accessible surface: 528.251  Positive charged surface: 489.325  Negative charged surface: 38.9256  Volume: 273.875
  Hydrophobic surface: 356.461  Hydrophilic surface: 171.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03341410
PUBCHEM-ZINC05669798