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


ENAMINE-ZINC03309641

 MMsINC code: MMs01363096
Type: Neutral
Formula: C16H10F3N
SMILES:   FC(F)(F)c1ccc(cc1)\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C16H10F3N/c17-16(18,19)15-8-6-12(7-9-15)10-14(11-20)13-4-2-1-3-5-13/h1-10H/b14-10+

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)=86.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.257 g/mol  logS: -5.07567  SlogP: 5.08108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702816  Sterimol/B1: 3.52759  Sterimol/B2: 3.67788  Sterimol/B3: 3.76358
  Sterimol/B4: 4.85213  Sterimol/L: 15.3692 
 
 Surface and Volume Properties
  Accessible surface: 486.74  Positive charged surface: 196.189  Negative charged surface: 290.551  Volume: 245
  Hydrophobic surface: 328.214  Hydrophilic surface: 158.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.