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


PUBCHEM-ZINC05140967

 MMsINC code: MMs03212663
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(CCO)c1cc(NC)c([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O4/c1-10-8-6-7(15-5-4-12)2-3-9(8)11(13)14/h2-3,6,10,12H,4-5H2,1H3

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)=75.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.81941  SlogP: 1.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299632  Sterimol/B1: 1.969  Sterimol/B2: 2.53493  Sterimol/B3: 2.78053
  Sterimol/B4: 7.12193  Sterimol/L: 12.5454 
 
 Surface and Volume Properties
  Accessible surface: 419.527  Positive charged surface: 277.744  Negative charged surface: 141.783  Volume: 189.375
  Hydrophobic surface: 272.226  Hydrophilic surface: 147.301
 
 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.