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


NCID-ZINC01565741

 MMsINC code: MMs02227225
Type: Neutral
Formula: C12H9NO4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\Oc1ccccc1
InChI:   InChI=1/C12H9NO4/c14-13(15)12-7-6-11(17-12)8-9-16-10-4-2-1-3-5-10/h1-9H/b9-8+

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)=101.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.207 g/mol  logS: -4.23726  SlogP: 3.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00045289  Sterimol/B1: 2.11836  Sterimol/B2: 2.26127  Sterimol/B3: 3.91163
  Sterimol/B4: 5.10591  Sterimol/L: 14.6862 
 
 Surface and Volume Properties
  Accessible surface: 454.775  Positive charged surface: 190.764  Negative charged surface: 264.011  Volume: 207.25
  Hydrophobic surface: 342.953  Hydrophilic surface: 111.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.