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


PUBCHEM-ZINC01757421

 MMsINC code: MMs02820102
Type: Neutral
Formula: C7H8F3N3O
SMILES:   FC(F)(F)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C7H8F3N3O/c8-7(9,10)6(14)12-2-1-5-3-11-4-13-5/h3-4H,1-2H2,(H,11,13)(H,12,14)

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)=49.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.155 g/mol  logS: -1.43261  SlogP: 1.05057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795989  Sterimol/B1: 2.49805  Sterimol/B2: 3.02535  Sterimol/B3: 3.4865
  Sterimol/B4: 4.41049  Sterimol/L: 12.9722 
 
 Surface and Volume Properties
  Accessible surface: 381.796  Positive charged surface: 221.033  Negative charged surface: 160.763  Volume: 160.75
  Hydrophobic surface: 170.486  Hydrophilic surface: 211.31
 
 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


MMs02820103
PUBCHEM-ZINC01757421