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


CHEMBRIDGE-ZINC03898529

 MMsINC code: MMs00756958
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=[N+]([O-])c1cc(NN=Nc2ccccc2)ccc1
InChI:   InChI=1/C12H10N4O2/c17-16(18)12-8-4-7-11(9-12)14-15-13-10-5-2-1-3-6-10/h1-9H,(H,13,14)

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)=64.2128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -3.7652  SlogP: 3.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99012e-07  Sterimol/B1: 2.09946  Sterimol/B2: 2.09992  Sterimol/B3: 3.75432
  Sterimol/B4: 4.5596  Sterimol/L: 16.2018 
 
 Surface and Volume Properties
  Accessible surface: 467.221  Positive charged surface: 198.451  Negative charged surface: 268.769  Volume: 217.25
  Hydrophobic surface: 360.459  Hydrophilic surface: 106.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.