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


PUBCHEM-ZINC03873085

 MMsINC code: MMs03081717
Type: Neutral
Formula: C12H9F3N2O2
SMILES:   FC(F)(F)c1ccc(N/C(/O)=C(/C(=O)C)\C#N)cc1
InChI:   InChI=1/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,17,19H,1H3/b11-10+

Download   format file 
Drug Similarity  |  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)=66.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.21 g/mol  logS: -3.19942  SlogP: 3.31098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883276  Sterimol/B1: 2.57344  Sterimol/B2: 2.64364  Sterimol/B3: 4.06015
  Sterimol/B4: 5.47766  Sterimol/L: 13.6047 
 
 Surface and Volume Properties
  Accessible surface: 458.413  Positive charged surface: 194.027  Negative charged surface: 264.386  Volume: 221.75
  Hydrophobic surface: 213.066  Hydrophilic surface: 245.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.