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


NCID-ZINC05249940

 MMsINC code: MMs02450689
Type: Neutral
Formula: C9H9N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC=C
InChI:   InChI=1/C9H9N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h2-4,6,10H,1,5H2

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)=73.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.188 g/mol  logS: -3.25803  SlogP: 2.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030608  Sterimol/B1: 2.29162  Sterimol/B2: 3.17512  Sterimol/B3: 3.58898
  Sterimol/B4: 5.64722  Sterimol/L: 13.886 
 
 Surface and Volume Properties
  Accessible surface: 411.631  Positive charged surface: 164.04  Negative charged surface: 247.591  Volume: 189
  Hydrophobic surface: 190.333  Hydrophilic surface: 221.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.