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


CHEMBLOCK-ZINC00050187

 MMsINC code: MMs00488652
Type: Neutral
Formula: C7H8N6
SMILES:   n1c(N)c2nc(cnc2nc1N)C
InChI:   InChI=1/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)

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)=25.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.183 g/mol  logS: -1.49215  SlogP: -0.10738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104138  Sterimol/B1: 2.09895  Sterimol/B2: 2.51216  Sterimol/B3: 4.0542
  Sterimol/B4: 4.36534  Sterimol/L: 11.6695 
 
 Surface and Volume Properties
  Accessible surface: 357.724  Positive charged surface: 267.334  Negative charged surface: 90.3906  Volume: 157.25
  Hydrophobic surface: 132.62  Hydrophilic surface: 225.104
 
 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.