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


PUBCHEM-ZINC00177163

 MMsINC code: MMs02636578
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)NC(C)=C1CC(OCC)=O
InChI:   InChI=1/C9H12N2O4/c1-3-15-7(12)4-6-5(2)10-9(14)11-8(6)13/h3-4H2,1-2H3,(H2,10,11,13,14)

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)=-10.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.3461  SlogP: 0.053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774182  Sterimol/B1: 2.85418  Sterimol/B2: 3.54157  Sterimol/B3: 4.19312
  Sterimol/B4: 4.30416  Sterimol/L: 13.6033 
 
 Surface and Volume Properties
  Accessible surface: 411.078  Positive charged surface: 264.514  Negative charged surface: 146.565  Volume: 187.75
  Hydrophobic surface: 212.443  Hydrophilic surface: 198.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.