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


AURORAFEINCHEMIE-ZINC00120266

 MMsINC code: MMs00445880
Type: Neutral
Formula: C8H5N3O4
SMILES:   O=C1NNC(=O)c2c1c([N+](=O)[O-])ccc2
InChI:   InChI=1/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)

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)=66.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.145 g/mol  logS: -2.72813  SlogP: -0.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150018  Sterimol/B1: 2.59059  Sterimol/B2: 2.636  Sterimol/B3: 2.70482
  Sterimol/B4: 6.38406  Sterimol/L: 9.83242 
 
 Surface and Volume Properties
  Accessible surface: 343.844  Positive charged surface: 160.899  Negative charged surface: 182.945  Volume: 160
  Hydrophobic surface: 123.986  Hydrophilic surface: 219.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.