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


PUBCHEM-ZINC03132996

 MMsINC code: MMs02999335
Type: Neutral
Formula: C10H10N2O4
SMILES:   O(N\C=C\C(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H10N2O4/c1-16-11-7-6-10(13)8-2-4-9(5-3-8)12(14)15/h2-7,11H,1H3/b7-6+

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)=76.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.59252  SlogP: 1.4422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00411273  Sterimol/B1: 2.37486  Sterimol/B2: 2.37524  Sterimol/B3: 3.43965
  Sterimol/B4: 4.64593  Sterimol/L: 16.3261 
 
 Surface and Volume Properties
  Accessible surface: 439.386  Positive charged surface: 218.359  Negative charged surface: 221.027  Volume: 199.625
  Hydrophobic surface: 291.608  Hydrophilic surface: 147.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02999336
PUBCHEM-ZINC03132996