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


AURORAFEINCHEMIE-ZINC01383423

 MMsINC code: MMs00448393
Type: Tautomer
Formula: C11H10F3NO2
SMILES:   FC(F)(F)c1ccc(N/C(/O)=C/C(=O)C)cc1
InChI:   InChI=1/C11H10F3NO2/c1-7(16)6-10(17)15-9-4-2-8(3-5-9)11(12,13)14/h2-6,15,17H,1H3/b10-6-

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)=61.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.2 g/mol  logS: -2.81246  SlogP: 3.4172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287902  Sterimol/B1: 2.57143  Sterimol/B2: 2.67842  Sterimol/B3: 3.3654
  Sterimol/B4: 4.20213  Sterimol/L: 14.3605 
 
 Surface and Volume Properties
  Accessible surface: 437.553  Positive charged surface: 194.202  Negative charged surface: 243.351  Volume: 200.625
  Hydrophobic surface: 254.609  Hydrophilic surface: 182.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00448391
AURORAFEINCHEMIE-ZINC01383423