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


ACROSORGANICS-ZINC03860644

 MMsINC code: MMs00015503
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=[N+]([O-])c1ccc(N)cc1
InChI:   InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

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)=42.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -1.89599  SlogP: 1.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73272e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.42113
  Sterimol/B4: 4.82627  Sterimol/L: 10.0081 
 
 Surface and Volume Properties
  Accessible surface: 301.017  Positive charged surface: 142.124  Negative charged surface: 158.893  Volume: 121.25
  Hydrophobic surface: 155.627  Hydrophilic surface: 145.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.