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


PUBCHEM-ZINC05689194

 MMsINC code: MMs03349473
Type: Neutral
Formula: C10H14N2O4
SMILES:   O(C)c1cc([N+](=O)[O-])cc(CN(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

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)=72.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -1.73499  SlogP: 1.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901574  Sterimol/B1: 2.43983  Sterimol/B2: 4.19271  Sterimol/B3: 4.87624
  Sterimol/B4: 4.88407  Sterimol/L: 11.9878 
 
 Surface and Volume Properties
  Accessible surface: 431.642  Positive charged surface: 308.994  Negative charged surface: 122.648  Volume: 206.625
  Hydrophobic surface: 292.66  Hydrophilic surface: 138.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03349474
PUBCHEM-ZINC05689194