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


CHEMBLOCK-ZINC00106043

MMsINC code: MMs00498325

Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OC)OC
InChI:   InChI=1/C9H14N2O4/c1-6-4-11(5-7(14-2)15-3)9(13)10-8(6)12/h4,7H,5H2,1-3H3,(H,10,12,13)

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)=17.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -0.49002  SlogP: 0.0609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155816  Sterimol/B1: 2.83207  Sterimol/B2: 3.0282  Sterimol/B3: 4.14108
  Sterimol/B4: 5.91514  Sterimol/L: 11.2832 
 
 Surface and Volume Properties
  Accessible surface: 411.187  Positive charged surface: 318.192  Negative charged surface: 92.995  Volume: 197.25
  Hydrophobic surface: 301.618  Hydrophilic surface: 109.569
 
 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.