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


CHEMDIV-ZINC02846875

 MMsINC code: MMs00888310
Type: Neutral
Formula: C21H15BrF3N3O
SMILES:   Brc1ccc(cc1)C1=Nc2n(nc(C)c2-c2ccccc2OC)C(=C1)C(F)(F)F
InChI:   InChI=1/C21H15BrF3N3O/c1-12-19(15-5-3-4-6-17(15)29-2)20-26-16(13-7-9-14(22)10-8-13)11-18(21(23,24)25)28(20)27-12/h3-11H,1-2H3

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)=107.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.269 g/mol  logS: -7.93347  SlogP: 6.58712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154235  Sterimol/B1: 3.75716  Sterimol/B2: 4.129  Sterimol/B3: 5.70258
  Sterimol/B4: 8.71682  Sterimol/L: 14.512 
 
 Surface and Volume Properties
  Accessible surface: 657.686  Positive charged surface: 286.32  Negative charged surface: 371.366  Volume: 367.5
  Hydrophobic surface: 534.654  Hydrophilic surface: 123.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.