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


IBS-ZINC02232341

 MMsINC code: MMs01810754
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1nc2n(n1)C(C(C(=O)Nc1ccccc1C)C(N2)=C)c1ccccc1
InChI:   InChI=1/C21H18F3N5O/c1-12-8-6-7-11-15(12)26-18(30)16-13(2)25-20-27-19(21(22,23)24)28-29(20)17(16)14-9-4-3-5-10-14/h3-11,16-17H,2H2,1H3,(H,26,30)(H,25,27,28)/t16-,17+/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)=142.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -5.55586  SlogP: 4.79582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195857  Sterimol/B1: 2.95692  Sterimol/B2: 3.13387  Sterimol/B3: 6.10751
  Sterimol/B4: 8.27051  Sterimol/L: 15.7886 
 
 Surface and Volume Properties
  Accessible surface: 642.62  Positive charged surface: 310.734  Negative charged surface: 331.886  Volume: 362
  Hydrophobic surface: 427.024  Hydrophilic surface: 215.596
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.