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


PUBCHEM-ZINC04086542

 MMsINC code: MMs03089102
Type: Neutral
Formula: C12H9N3O3
SMILES:   Oc1ccc(N=Nc2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H9N3O3/c16-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15(17)18/h1-8,16H/b14-13+

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)=68.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -3.70596  SlogP: 3.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197853  Sterimol/B1: 2.10444  Sterimol/B2: 2.24206  Sterimol/B3: 2.51432
  Sterimol/B4: 6.76905  Sterimol/L: 14.5876 
 
 Surface and Volume Properties
  Accessible surface: 448.021  Positive charged surface: 207.517  Negative charged surface: 240.504  Volume: 215.125
  Hydrophobic surface: 327.014  Hydrophilic surface: 121.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.