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


NCID-ZINC01588854

 MMsINC code: MMs02244289
Type: Neutral
Formula: C4H4N6O2
SMILES:   ON=Nc1nc(N=NO)cnc1
InChI:   InChI=1/C4H4N6O2/c11-9-7-3-1-5-2-4(6-3)8-10-12/h1-2H,(H2,6,7,8,11,12)

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)=52.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.116 g/mol  logS: 0.9301  SlogP: 1.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64698e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.52675
  Sterimol/B4: 6.29444  Sterimol/L: 10.7004 
 
 Surface and Volume Properties
  Accessible surface: 340.561  Positive charged surface: 188.077  Negative charged surface: 152.484  Volume: 128.375
  Hydrophobic surface: 167.268  Hydrophilic surface: 173.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.