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


PUBCHEM-ZINC05134150

 MMsINC code: MMs03209069
Type: Neutral
Formula: C5H8N6
SMILES:   n1c(nc(nc1N)N)N1CC1
InChI:   InChI=1/C5H8N6/c6-3-8-4(7)10-5(9-3)11-1-2-11/h1-2H2,(H4,6,7,8,9,10)

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)=2.06947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.161 g/mol  logS: -1.77343  SlogP: -1.144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645758  Sterimol/B1: 2.09612  Sterimol/B2: 3.58552  Sterimol/B3: 4.07126
  Sterimol/B4: 4.49564  Sterimol/L: 10.1826 
 
 Surface and Volume Properties
  Accessible surface: 334.79  Positive charged surface: 225.518  Negative charged surface: 109.273  Volume: 135
  Hydrophobic surface: 121.259  Hydrophilic surface: 213.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.