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


ENAMINE-ZINC02647845

 MMsINC code: MMs01273391
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C1N(CC=C)C(=O)NC1=O
InChI:   InChI=1/C6H6N2O3/c1-2-3-8-5(10)4(9)7-6(8)11/h2H,1,3H2,(H,7,9,11)

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)=-11.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.91803  SlogP: -0.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120183  Sterimol/B1: 2.34751  Sterimol/B2: 3.41824  Sterimol/B3: 3.59037
  Sterimol/B4: 4.31965  Sterimol/L: 10.4276 
 
 Surface and Volume Properties
  Accessible surface: 317.359  Positive charged surface: 166.827  Negative charged surface: 150.532  Volume: 130
  Hydrophobic surface: 82.8905  Hydrophilic surface: 234.4685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.