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


CHEMSTAR-ZINC01311680

 MMsINC code: MMs01078269
Type: Neutral
Formula: C16H14BrF3N2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(ccc1N1CCCC1)C(F)(F)F
InChI:   InChI=1/C16H14BrF3N2O2/c17-14-6-5-13(24-14)15(23)21-11-9-10(16(18,19)20)3-4-12(11)22-7-1-2-8-22/h3-6,9H,1-2,7-8H2,(H,21,23)

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)=125.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.198 g/mol  logS: -6.04443  SlogP: 5.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081091  Sterimol/B1: 3.3073  Sterimol/B2: 3.40482  Sterimol/B3: 4.18072
  Sterimol/B4: 7.73242  Sterimol/L: 13.7491 
 
 Surface and Volume Properties
  Accessible surface: 578.521  Positive charged surface: 262.355  Negative charged surface: 316.166  Volume: 306.25
  Hydrophobic surface: 418.122  Hydrophilic surface: 160.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.