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


NCID-ZINC01711127

 MMsINC code: MMs02338235
Type: Neutral
Formula: C5H8N4
SMILES:   n1cnc(N)c(N)c1C
InChI:   InChI=1/C5H8N4/c1-3-4(6)5(7)9-2-8-3/h2H,6H2,1H3,(H2,7,8,9)

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)=39.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -0.35415  SlogP: -0.05058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265256  Sterimol/B1: 2.09798  Sterimol/B2: 2.51207  Sterimol/B3: 3.54657
  Sterimol/B4: 5.02643  Sterimol/L: 9.27289 
 
 Surface and Volume Properties
  Accessible surface: 291.195  Positive charged surface: 219.636  Negative charged surface: 71.5594  Volume: 119.25
  Hydrophobic surface: 115.674  Hydrophilic surface: 175.521
 
 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.