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


ENAMINE-ZINC03396066

 MMsINC code: MMs01417042
Type: Neutral
Formula: C16H9BrF3N
SMILES:   Brc1cc(ccc1)\C=C(/C#N)\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H9BrF3N/c17-15-6-1-3-11(8-15)7-13(10-21)12-4-2-5-14(9-12)16(18,19)20/h1-9H/b13-7+

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)=79.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.153 g/mol  logS: -6.16606  SlogP: 5.84358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441089  Sterimol/B1: 2.93138  Sterimol/B2: 3.42704  Sterimol/B3: 4.69427
  Sterimol/B4: 6.24803  Sterimol/L: 14.9065 
 
 Surface and Volume Properties
  Accessible surface: 517.994  Positive charged surface: 166.604  Negative charged surface: 351.39  Volume: 272.5
  Hydrophobic surface: 364.442  Hydrophilic surface: 153.552
 
 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.