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


PUBCHEM-ZINC06425417

 MMsINC code: MMs03724935
Type: Neutral
Formula: C11H15N2O7P
SMILES:   P(O)(O)(=O)COC1OC(N2C=C(CC)C(=O)NC2=O)C=C1
InChI:   InChI=1/C11H15N2O7P/c1-2-7-5-13(11(15)12-10(7)14)8-3-4-9(20-8)19-6-21(16,17)18/h3-5,8-9H,2,6H2,1H3,(H,12,14,15)(H2,16,17,18)/t8-,9+/m1/s1

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)=-28.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.222 g/mol  logS: -0.57661  SlogP: -0.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107742  Sterimol/B1: 2.54509  Sterimol/B2: 2.9748  Sterimol/B3: 3.76922
  Sterimol/B4: 8.43955  Sterimol/L: 12.5892 
 
 Surface and Volume Properties
  Accessible surface: 481.085  Positive charged surface: 262.176  Negative charged surface: 218.909  Volume: 256.75
  Hydrophobic surface: 167.034  Hydrophilic surface: 314.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.