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


PUBCHEM-ZINC02766707

 MMsINC code: MMs02920338
Type: Neutral
Formula: C13H11BrF3N3
SMILES:   Brc1ccc(cc1)C1Nc2n(ncc2)C(C1)C(F)(F)F
InChI:   InChI=1/C13H11BrF3N3/c14-9-3-1-8(2-4-9)10-7-11(13(15,16)17)20-12(19-10)5-6-18-20/h1-6,10-11,19H,7H2/t10-,11-/m0/s1

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)=71.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.15 g/mol  logS: -4.11454  SlogP: 4.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30716  Sterimol/B1: 3.31079  Sterimol/B2: 3.93677  Sterimol/B3: 4.8445
  Sterimol/B4: 5.01067  Sterimol/L: 12.1633 
 
 Surface and Volume Properties
  Accessible surface: 471.815  Positive charged surface: 204.022  Negative charged surface: 267.793  Volume: 254.625
  Hydrophobic surface: 341.749  Hydrophilic surface: 130.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.