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


PUBCHEM-ZINC05420834

 MMsINC code: MMs03264021
Type: Neutral
Formula: C6H6N2O
SMILES:   O=Nc1ccc(N)cc1
InChI:   InChI=1/C6H6N2O/c7-5-1-3-6(8-9)4-2-5/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)=31.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.127 g/mol  logS: -1.5627  SlogP: 1.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85635e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 2.64847
  Sterimol/B4: 4.88547  Sterimol/L: 9.86037 
 
 Surface and Volume Properties
  Accessible surface: 283.909  Positive charged surface: 139.375  Negative charged surface: 144.534  Volume: 113.625
  Hydrophobic surface: 213.429  Hydrophilic surface: 70.48
 
 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: no related molecules available.