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


ENAMINE-ZINC00369350

 MMsINC code: MMs01229147
Type: Neutral
Formula: C7H6N2O2
SMILES:   O1c2c(NC1=O)cc(N)cc2
InChI:   InChI=1/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)

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)=33.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -1.88324  SlogP: 1.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15428e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 3.11767
  Sterimol/B4: 4.76335  Sterimol/L: 10.8684 
 
 Surface and Volume Properties
  Accessible surface: 311.328  Positive charged surface: 190.155  Negative charged surface: 121.173  Volume: 130.75
  Hydrophobic surface: 140.094  Hydrophilic surface: 171.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.