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


ASINEX-ZINC00709147

 MMsINC code: MMs00151040
Type: Neutral
Formula: C21H16Cl2F4N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(Cl)c(F)cc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F
)F
InChI:   InChI=1/C21H16Cl2F4N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(23)18(30-31)20(32)28-11-4-7-14(24)13(22)8-11/h2-8,15-16,29H,9H2,1H3,(H,28,32)/t15-,16+/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)=154.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.283 g/mol  logS: -6.961  SlogP: 6.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372626  Sterimol/B1: 2.32384  Sterimol/B2: 3.66878  Sterimol/B3: 5.09421
  Sterimol/B4: 7.46176  Sterimol/L: 21.9235 
 
 Surface and Volume Properties
  Accessible surface: 717.135  Positive charged surface: 323.148  Negative charged surface: 393.987  Volume: 397.5
  Hydrophobic surface: 552.938  Hydrophilic surface: 164.197
 
 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: 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.