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


ASINEX-ZINC00866953

 MMsINC code: MMs00200007
Type: Neutral
Formula: C21H17Cl2F3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(Cl)ccc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C21H17Cl2F3N4O2/c1-32-14-7-5-11(6-8-14)15-10-16(21(24,25)26)30-19(28-15)17(23)18(29-30)20(31)27-13-4-2-3-12(22)9-13/h2-9,15-16,28H,10H2,1H3,(H,27,31)/t15-,16-/m1/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)=172.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.293 g/mol  logS: -6.66602  SlogP: 6.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106671  Sterimol/B1: 2.39987  Sterimol/B2: 3.15583  Sterimol/B3: 6.38264
  Sterimol/B4: 10.1053  Sterimol/L: 17.2596 
 
 Surface and Volume Properties
  Accessible surface: 689.226  Positive charged surface: 324.046  Negative charged surface: 365.181  Volume: 389.875
  Hydrophobic surface: 515.91  Hydrophilic surface: 173.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.