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


APOLLO-ZINC02152577

 MMsINC code: MMs00050602
Type: Neutral
Formula: C11H9F3N2O2
SMILES:   FC(F)(F)C(=O)\C(=C/Nc1ncccc1)\C(=O)C
InChI:   InChI=1/C11H9F3N2O2/c1-7(17)8(10(18)11(12,13)14)6-16-9-4-2-3-5-15-9/h2-6H,1H3,(H,15,16)/b8-6+

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)=74.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.199 g/mol  logS: -2.26967  SlogP: 2.5177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319269  Sterimol/B1: 2.32812  Sterimol/B2: 2.40407  Sterimol/B3: 3.89779
  Sterimol/B4: 6.38858  Sterimol/L: 13.3466 
 
 Surface and Volume Properties
  Accessible surface: 434.41  Positive charged surface: 185.07  Negative charged surface: 249.34  Volume: 207.5
  Hydrophobic surface: 241.963  Hydrophilic surface: 192.447
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.