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


IFLAB-ZINC02692930

 MMsINC code: MMs01994199
Type: Tautomer
Formula: C22H18F3N3
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H18F3N3/c1-14-20(17-6-2-3-7-18(17)27-14)21(28-19-8-4-5-13-26-19)15-9-11-16(12-10-15)22(23,24)25/h2-13,21,27H,1H3,(H,26,28)/t21-/m1/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)=99.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.401 g/mol  logS: -5.4301  SlogP: 6.49862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270868  Sterimol/B1: 2.43463  Sterimol/B2: 6.05067  Sterimol/B3: 6.59675
  Sterimol/B4: 7.13216  Sterimol/L: 14.3548 
 
 Surface and Volume Properties
  Accessible surface: 600.87  Positive charged surface: 292.763  Negative charged surface: 305.645  Volume: 345.875
  Hydrophobic surface: 442.952  Hydrophilic surface: 157.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01994198
IFLAB-ZINC02692930