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


ENAMINE-ZINC03298507

 MMsINC code: MMs01357204
Type: Neutral
Formula: C8H10N2O3
SMILES:   O=C1N(C2CCCC2)C(=O)NC1=O
InChI:   InChI=1/C8H10N2O3/c11-6-7(12)10(8(13)9-6)5-3-1-2-4-5/h5H,1-4H2,(H,9,11,13)

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)=-0.129472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -1.37772  SlogP: 0.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185629  Sterimol/B1: 2.80408  Sterimol/B2: 3.7856  Sterimol/B3: 3.9964
  Sterimol/B4: 4.28144  Sterimol/L: 10.9565 
 
 Surface and Volume Properties
  Accessible surface: 352.308  Positive charged surface: 217.811  Negative charged surface: 134.498  Volume: 160
  Hydrophobic surface: 182.897  Hydrophilic surface: 169.411
 
 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.