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


PUBCHEM-ZINC04577306

 MMsINC code: MMs03137109
Type: Neutral
Formula: C10H14N2O5
SMILES:   O=C1NC(=O)N(C=C1C)COCCOC(=O)C
InChI:   InChI=1/C10H14N2O5/c1-7-5-12(10(15)11-9(7)14)6-16-3-4-17-8(2)13/h5H,3-4,6H2,1-2H3,(H,11,14,15)

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)=-2.23488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.58768  SlogP: -0.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169604  Sterimol/B1: 2.40074  Sterimol/B2: 4.16177  Sterimol/B3: 4.20936
  Sterimol/B4: 6.04495  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 472.495  Positive charged surface: 313.286  Negative charged surface: 159.209  Volume: 219
  Hydrophobic surface: 292.163  Hydrophilic surface: 180.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.