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


PUBCHEM-ZINC05424556

 MMsINC code: MMs03266040
Type: Neutral
Formula: C6H6N6O
SMILES:   O=NN(C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C6H6N6O/c1-12(11-13)6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)

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)=40.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.155 g/mol  logS: -2.01301  SlogP: 0.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152682  Sterimol/B1: 2.09553  Sterimol/B2: 2.51188  Sterimol/B3: 4.33909
  Sterimol/B4: 4.89704  Sterimol/L: 10.3729 
 
 Surface and Volume Properties
  Accessible surface: 344.14  Positive charged surface: 255.667  Negative charged surface: 88.473  Volume: 148
  Hydrophobic surface: 228.075  Hydrophilic surface: 116.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.