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


PUBCHEM-ZINC02038068

 MMsINC code: MMs02862402
Type: Neutral
Formula: C5H8N4
SMILES:   n1cncnc1NCC
InChI:   InChI=1/C5H8N4/c1-2-7-5-8-3-6-4-9-5/h3-4H,2H2,1H3,(H,6,7,8,9)

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)=-31.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -1.17561  SlogP: 0.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311224  Sterimol/B1: 2.3751  Sterimol/B2: 2.37584  Sterimol/B3: 3.1293
  Sterimol/B4: 3.90015  Sterimol/L: 10.42 
 
 Surface and Volume Properties
  Accessible surface: 308.738  Positive charged surface: 244.917  Negative charged surface: 63.8208  Volume: 122.875
  Hydrophobic surface: 139.534  Hydrophilic surface: 169.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.