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


AURORAFEINCHEMIE-ZINC01692679

 MMsINC code: MMs00448792
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=[N+]([O-])c1nc(ccc1)C
InChI:   InChI=1/C6H6N2O2/c1-5-3-2-4-6(7-5)8(9)10/h2-4H,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)=47.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -1.54162  SlogP: 1.29822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235554  Sterimol/B1: 2.09791  Sterimol/B2: 2.51211  Sterimol/B3: 3.39175
  Sterimol/B4: 5.23281  Sterimol/L: 9.97366 
 
 Surface and Volume Properties
  Accessible surface: 307.716  Positive charged surface: 139.55  Negative charged surface: 168.166  Volume: 123.125
  Hydrophobic surface: 201.163  Hydrophilic surface: 106.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.