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


PUBCHEM-ZINC06862925

 MMsINC code: MMs03881149
Type: Neutral
Formula: C15H8BrClF2N2O
SMILES:   Brc1ccc2[nH]c(\C=N\c3ccc(F)cc3F)c(O)c2c1Cl
InChI:   InChI=1/C15H8BrClF2N2O/c16-8-2-4-11-13(14(8)17)15(22)12(21-11)6-20-10-3-1-7(18)5-9(10)19/h1-6,21-22H/b20-6+

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)=63.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.595 g/mol  logS: -5.80513  SlogP: 5.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019381  Sterimol/B1: 2.12512  Sterimol/B2: 2.94261  Sterimol/B3: 3.2663
  Sterimol/B4: 6.06607  Sterimol/L: 17.3359 
 
 Surface and Volume Properties
  Accessible surface: 533.922  Positive charged surface: 215.293  Negative charged surface: 313.046  Volume: 280.375
  Hydrophobic surface: 455.432  Hydrophilic surface: 78.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.