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


PUBCHEM-ZINC00449475

 MMsINC code: MMs02685828
Type: Neutral
Formula: C11H12N2O4
SMILES:   O=C(\C=C(/O)\Nc1cc([N+](=O)[O-])ccc1C)C
InChI:   InChI=1/C11H12N2O4/c1-7-3-4-9(13(16)17)6-10(7)12-11(15)5-8(2)14/h3-6,12,15H,1-2H3/b11-5-

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)=61.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -2.70661  SlogP: 2.30352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244667  Sterimol/B1: 1.97913  Sterimol/B2: 2.48068  Sterimol/B3: 2.70276
  Sterimol/B4: 8.23472  Sterimol/L: 13.3168 
 
 Surface and Volume Properties
  Accessible surface: 437.354  Positive charged surface: 222.628  Negative charged surface: 214.726  Volume: 211
  Hydrophobic surface: 291.524  Hydrophilic surface: 145.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02685830
PUBCHEM-ZINC00449475


MMs02685832
PUBCHEM-ZINC00449475


MMs02685829
PUBCHEM-ZINC00449475


MMs02685831
PUBCHEM-ZINC00449475