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


KEYORGANICS-ZINC04073074

 MMsINC code: MMs02121114
Type: Neutral
Formula: C8H10N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OC)=O
InChI:   InChI=1/C8H10N2O4/c1-5-3-10(4-6(11)14-2)8(13)9-7(5)12/h3H,4H2,1-2H3,(H,9,12,13)

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)=3.93493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -0.73218  SlogP: -0.385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096637  Sterimol/B1: 2.40291  Sterimol/B2: 2.71559  Sterimol/B3: 3.58467
  Sterimol/B4: 6.00018  Sterimol/L: 12.2947 
 
 Surface and Volume Properties
  Accessible surface: 388.102  Positive charged surface: 261.754  Negative charged surface: 126.348  Volume: 173
  Hydrophobic surface: 229.387  Hydrophilic surface: 158.715
 
 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.