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


PUBCHEM-ZINC03609266

 MMsINC code: MMs03021291
Type: Ionized
Formula: C13H11F2N6O4P-2
SMILES:   P(OC(Cn1ncnc1)(Cn1ncnc1)c1ccc(F)cc1F)(=O)([O-])[O-]
InChI:   InChI=1/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)/p-2

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)=11.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.239 g/mol  logS: -2.25018  SlogP: -0.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392321  Sterimol/B1: 3.04896  Sterimol/B2: 4.83298  Sterimol/B3: 5.377
  Sterimol/B4: 7.25194  Sterimol/L: 13.0021 
 
 Surface and Volume Properties
  Accessible surface: 512.704  Positive charged surface: 271.593  Negative charged surface: 241.111  Volume: 295.625
  Hydrophobic surface: 284.194  Hydrophilic surface: 228.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 3  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:  
   
Parent related molecule:


MMs03021290
PUBCHEM-ZINC03609266