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


PUBCHEM-ZINC03598070

 MMsINC code: MMs03018413
Type: Neutral
Formula: C16H8F4N6O2
SMILES:   Fc1c(Oc2nc(nc(n2)N)Nc2ccc(cc2)C#N)c(F)c(F)c(O)c1F
InChI:   InChI=1/C16H8F4N6O2/c17-8-10(19)13(11(20)9(18)12(8)27)28-16-25-14(22)24-15(26-16)23-7-3-1-6(5-21)2-4-7/h1-4,27H,(H3,22,23,24,25,26)

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)=14.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.272 g/mol  logS: -6.54823  SlogP: 3.12338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465826  Sterimol/B1: 3.00582  Sterimol/B2: 3.57823  Sterimol/B3: 4.31748
  Sterimol/B4: 5.22428  Sterimol/L: 19.1919 
 
 Surface and Volume Properties
  Accessible surface: 594.265  Positive charged surface: 303.373  Negative charged surface: 290.892  Volume: 298.25
  Hydrophobic surface: 328.796  Hydrophilic surface: 265.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.