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


CHEMBRIDGE-ZINC01062245

 MMsINC code: MMs00656247
Type: Neutral
Formula: C20H18F3N5O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H18F3N5O/c21-20(22,23)17-9-16(14-6-2-1-3-7-14)27-18-15(12-26-28(17)18)19(29)25-11-13-5-4-8-24-10-13/h1-8,10,12,16-17,27H,9,11H2,(H,25,29)/t16-,17-/m0/s1

Download   format file 
Drug Similarity  |  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)=132.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.392 g/mol  logS: -3.68004  SlogP: 4.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838253  Sterimol/B1: 2.35288  Sterimol/B2: 3.18399  Sterimol/B3: 4.83459
  Sterimol/B4: 8.57662  Sterimol/L: 17.2161 
 
 Surface and Volume Properties
  Accessible surface: 623.413  Positive charged surface: 362.081  Negative charged surface: 261.332  Volume: 346.375
  Hydrophobic surface: 438.981  Hydrophilic surface: 184.432
 
 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.