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


CHEMBLOCK-ZINC02522380

 MMsINC code: MMs00532810
Type: Neutral
Formula: C8H8N6
SMILES:   [nH]1ncc(c1)\C=N\N=C\c1cn[nH]c1
InChI:   InChI=1/C8H8N6/c1-7(2-10-9-1)5-13-14-6-8-3-11-12-4-8/h1-6H,(H,9,10)(H,11,12)/b13-5+,14-6+

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)=43.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.194 g/mol  logS: -0.36498  SlogP: 0.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.46721e-07  Sterimol/B1: 2.09849  Sterimol/B2: 2.10149  Sterimol/B3: 2.77178
  Sterimol/B4: 4.44576  Sterimol/L: 14.8626 
 
 Surface and Volume Properties
  Accessible surface: 408.84  Positive charged surface: 281.486  Negative charged surface: 127.355  Volume: 174.125
  Hydrophobic surface: 174.898  Hydrophilic surface: 233.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.