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


ENAMINE-ZINC06657451

 MMsINC code: MMs01694618
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H18F3N5O/c22-21(23,24)18-10-11-29(28-18)13-19(30)25-17(12-14-6-2-1-3-7-14)20-26-15-8-4-5-9-16(15)27-20/h1-11,17H,12-13H2,(H,25,30)(H,26,27)/t17-/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)=102.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -4.94576  SlogP: 4.55177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113087  Sterimol/B1: 2.32025  Sterimol/B2: 4.22071  Sterimol/B3: 4.24056
  Sterimol/B4: 8.12907  Sterimol/L: 17.7143 
 
 Surface and Volume Properties
  Accessible surface: 649.242  Positive charged surface: 340.745  Negative charged surface: 308.497  Volume: 364.25
  Hydrophobic surface: 455.07  Hydrophilic surface: 194.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.