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


PUBCHEM-ZINC06575971

 MMsINC code: MMs03805397
Type: Neutral
Formula: C12H9N5O2
SMILES:   ONc1ccc2nn(nc2c1N=O)-c1ccccc1
InChI:   InChI=1/C12H9N5O2/c18-15-10-7-6-9-11(12(10)16-19)14-17(13-9)8-4-2-1-3-5-8/h1-7,15,18H

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)=104.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.237 g/mol  logS: -2.85574  SlogP: 2.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00010581  Sterimol/B1: 2.09832  Sterimol/B2: 2.12596  Sterimol/B3: 4.56439
  Sterimol/B4: 4.59561  Sterimol/L: 15.7756 
 
 Surface and Volume Properties
  Accessible surface: 453.08  Positive charged surface: 220.359  Negative charged surface: 232.721  Volume: 222.875
  Hydrophobic surface: 326.422  Hydrophilic surface: 126.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.