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


CHEMBLOCK-ZINC04723435

 MMsINC code: MMs00574007
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C21H18F3N5O/c1-13-17(19(30)25-11-14-5-3-2-4-6-14)18(29-20(28-13)26-12-27-29)15-7-9-16(10-8-15)21(22,23)24/h2-10,12,18H,11H2,1H3,(H,25,30)(H,26,27,28)/t18-/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)=83.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -5.77767  SlogP: 4.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158742  Sterimol/B1: 2.31443  Sterimol/B2: 3.03865  Sterimol/B3: 4.824
  Sterimol/B4: 10.5538  Sterimol/L: 15.9401 
 
 Surface and Volume Properties
  Accessible surface: 615.343  Positive charged surface: 324.18  Negative charged surface: 291.163  Volume: 359.125
  Hydrophobic surface: 382.482  Hydrophilic surface: 232.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.