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


ENAMINE-ZINC02646967

 MMsINC code: MMs01272818
Type: Neutral
Formula: C15H13BrFN2O2+
SMILES:   Brc1cc(F)c(NC(=O)C[n+]2cc(ccc2)C(=O)C)cc1
InChI:   InChI=1/C15H12BrFN2O2/c1-10(20)11-3-2-6-19(8-11)9-15(21)18-14-5-4-12(16)7-13(14)17/h2-8H,9H2,1H3/p+1

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)=83.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.183 g/mol  logS: -3.69043  SlogP: 2.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723371  Sterimol/B1: 3.01314  Sterimol/B2: 3.47019  Sterimol/B3: 4.26209
  Sterimol/B4: 5.70228  Sterimol/L: 16.6233 
 
 Surface and Volume Properties
  Accessible surface: 546.271  Positive charged surface: 280.529  Negative charged surface: 265.742  Volume: 281.375
  Hydrophobic surface: 439.161  Hydrophilic surface: 107.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.