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


CHEMBRIDGE-ZINC05017036

 MMsINC code: MMs00827331
Type: Neutral
Formula: C17H9F7N4
SMILES:   Fc1c(C(F)(F)F)c(F)c(F)c(N\N=C\c2c[nH]nc2-c2ccccc2)c1F
InChI:   InChI=1/C17H9F7N4/c18-11-10(17(22,23)24)12(19)14(21)16(13(11)20)28-26-7-9-6-25-27-15(9)8-4-2-1-3-5-8/h1-7,28H,(H,25,27)/b26-7+

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)=88.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.273 g/mol  logS: -6.0746  SlogP: 5.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276005  Sterimol/B1: 2.35116  Sterimol/B2: 2.91894  Sterimol/B3: 3.0554
  Sterimol/B4: 7.74906  Sterimol/L: 17.393 
 
 Surface and Volume Properties
  Accessible surface: 579.654  Positive charged surface: 243.712  Negative charged surface: 335.942  Volume: 303.875
  Hydrophobic surface: 356.333  Hydrophilic surface: 223.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.