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


PUBCHEM-ZINC05689194

 MMsINC code: MMs03349474
Type: Ionized
Formula: C10H15N2O4+
SMILES:   O(C)c1cc([N+](=O)[O-])cc(C[NH+](C)C)c1O
InChI:   InChI=1/C10H14N2O4/c1-11(2)6-7-4-8(12(14)15)5-9(16-3)10(7)13/h4-5,13H,6H2,1-3H3/p+1

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)=41.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -1.7106  SlogP: 0.2199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919768  Sterimol/B1: 1.969  Sterimol/B2: 4.63811  Sterimol/B3: 4.69967
  Sterimol/B4: 5.93715  Sterimol/L: 11.7269 
 
 Surface and Volume Properties
  Accessible surface: 434.749  Positive charged surface: 321.734  Negative charged surface: 113.015  Volume: 210.125
  Hydrophobic surface: 275.576  Hydrophilic surface: 159.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03349473
PUBCHEM-ZINC05689194