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


PUBCHEM-ZINC06535257

 MMsINC code: MMs03786412
Type: Neutral
Formula: C17H13F2N3O2
SMILES:   FC(F)(C(O)c1ccc(cc1)C#N)c1ccc(cc1)C1ONC=N1
InChI:   InChI=1/C17H13F2N3O2/c18-17(19,15(23)12-3-1-11(9-20)2-4-12)14-7-5-13(6-8-14)16-21-10-22-24-16/h1-8,10,15-16,23H,(H,21,22)/t15-,16+/m0/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)=113.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.306 g/mol  logS: -4.39938  SlogP: 3.44788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472178  Sterimol/B1: 2.5484  Sterimol/B2: 3.07816  Sterimol/B3: 3.56979
  Sterimol/B4: 4.82951  Sterimol/L: 18.2365 
 
 Surface and Volume Properties
  Accessible surface: 543.061  Positive charged surface: 293.304  Negative charged surface: 249.757  Volume: 287.25
  Hydrophobic surface: 295.22  Hydrophilic surface: 247.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.