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


PUBCHEM-ZINC06469794

 MMsINC code: MMs03751305
Type: Neutral
Formula: C20H14F3N3O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1c(C)c(nc(N)c1C#N)-c1ccccc1
InChI:   InChI=1/C20H14F3N3O/c1-12-17(13-7-9-15(10-8-13)27-20(21,22)23)16(11-24)19(25)26-18(12)14-5-3-2-4-6-14/h2-10H,1H3,(H2,25,26)

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)=105.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.346 g/mol  logS: -6.68117  SlogP: 5.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602617  Sterimol/B1: 3.41119  Sterimol/B2: 3.41892  Sterimol/B3: 3.57815
  Sterimol/B4: 7.37501  Sterimol/L: 16.6912 
 
 Surface and Volume Properties
  Accessible surface: 578.813  Positive charged surface: 271.69  Negative charged surface: 304.265  Volume: 321.625
  Hydrophobic surface: 326.528  Hydrophilic surface: 252.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.