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


CHEMBLOCK-ZINC00051450

 MMsINC code: MMs00489249
Type: Neutral
Formula: C6H8N6
SMILES:   [nH]1nnnc1-n1nc(cc1C)C
InChI:   InChI=1/C6H8N6/c1-4-3-5(2)12(9-4)6-7-10-11-8-6/h3H,1-2H3,(H,7,8,10,11)

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)=24.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -0.71789  SlogP: 0.00224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289484  Sterimol/B1: 2.51214  Sterimol/B2: 2.51539  Sterimol/B3: 3.13933
  Sterimol/B4: 5.45562  Sterimol/L: 11.0186 
 
 Surface and Volume Properties
  Accessible surface: 346.403  Positive charged surface: 185.512  Negative charged surface: 127.106  Volume: 147.25
  Hydrophobic surface: 248.157  Hydrophilic surface: 98.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00489250
CHEMBLOCK-ZINC00051450