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


NCID-ZINC01558550

 MMsINC code: MMs02221523
Type: Neutral
Formula: C8H6N2O3
SMILES:   O(C)c1cc(C#N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6N2O3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,1H3

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)=51.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.147 g/mol  logS: -2.57642  SlogP: 1.47508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013557  Sterimol/B1: 2.3745  Sterimol/B2: 2.3756  Sterimol/B3: 4.19644
  Sterimol/B4: 4.28695  Sterimol/L: 11.4849 
 
 Surface and Volume Properties
  Accessible surface: 347.777  Positive charged surface: 177.598  Negative charged surface: 170.179  Volume: 154.75
  Hydrophobic surface: 197.186  Hydrophilic surface: 150.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.