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


CHEMDIV-ZINC03670963

 MMsINC code: MMs00916583
Type: Neutral
Formula: C21H12Cl3F3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(Cl)c(Cl)cc1)C(=CC(=N2)c1ccc(OC)cc1)C(F
)(F)F
InChI:   InChI=1/C21H12Cl3F3N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(24)18(30-31)20(32)28-11-4-7-13(22)14(23)8-11/h2-9H,1H3,(H,28,32)

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)=119.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.706 g/mol  logS: -8.42909  SlogP: 7.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880415  Sterimol/B1: 2.71965  Sterimol/B2: 3.42202  Sterimol/B3: 4.5242
  Sterimol/B4: 6.03489  Sterimol/L: 23.4642 
 
 Surface and Volume Properties
  Accessible surface: 723.636  Positive charged surface: 278.604  Negative charged surface: 445.033  Volume: 397
  Hydrophobic surface: 547.71  Hydrophilic surface: 175.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.