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


KEYORGANICS-ZINC04110415

MMsINC code: MMs02124919

Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C([O-])c1[nH]cc(CCC)c1[N+](=O)[O-]
InChI:   InChI=1/C8H10N2O4/c1-2-3-5-4-9-6(8(11)12)7(5)10(13)14/h4,9H,2-3H2,1H3,(H,11,12)/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)=13.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -2.19201  SlogP: 0.23887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809662  Sterimol/B1: 2.43347  Sterimol/B2: 3.40966  Sterimol/B3: 4.17784
  Sterimol/B4: 4.32395  Sterimol/L: 12.047 
 
 Surface and Volume Properties
  Accessible surface: 375.561  Positive charged surface: 187.318  Negative charged surface: 188.244  Volume: 167.375
  Hydrophobic surface: 149.701  Hydrophilic surface: 225.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02124918
KEYORGANICS-ZINC04110415