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


PUBCHEM-ZINC03875247

 MMsINC code: MMs03082880
Type: Neutral
Formula: C5H5F3N2O2
SMILES:   FC(F)(F)C1CNC(=O)NC1=O
InChI:   InChI=1/C5H5F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12)/t2-/m1/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)=-34.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.101 g/mol  logS: -0.97995  SlogP: 0.4242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.384553  Sterimol/B1: 2.31046  Sterimol/B2: 2.53138  Sterimol/B3: 4.12243
  Sterimol/B4: 5.28564  Sterimol/L: 8.55638 
 
 Surface and Volume Properties
  Accessible surface: 298.158  Positive charged surface: 138.25  Negative charged surface: 159.908  Volume: 123.125
  Hydrophobic surface: 62.1307  Hydrophilic surface: 236.0273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.