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


PUBCHEM-ZINC01008984

 MMsINC code: MMs02755888
Type: Neutral
Formula: C6H6N6O
SMILES:   O=C1Nc2c(nc(nc2N)N)N=C1
InChI:   InChI=1/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)

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)=8.31386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.155 g/mol  logS: -1.46153  SlogP: -0.7046  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.30241e-07  Sterimol/B1: 2.09709  Sterimol/B2: 2.09795  Sterimol/B3: 2.24745
  Sterimol/B4: 6.17187  Sterimol/L: 11.1095 
 
 Surface and Volume Properties
  Accessible surface: 330.211  Positive charged surface: 230.037  Negative charged surface: 100.173  Volume: 146.125
  Hydrophobic surface: 28.7295  Hydrophilic surface: 301.4815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.