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


CHEMBRIDGE-ZINC02768542

 MMsINC code: MMs00715990
Type: Neutral
Formula: C16H12F5N5O
SMILES:   FC(F)(F)c1ccccc1CNC(=O)c1nc2n(n1)C(=CC(=N2)C)C(F)F
InChI:   InChI=1/C16H12F5N5O/c1-8-6-11(12(17)18)26-15(23-8)24-13(25-26)14(27)22-7-9-4-2-3-5-10(9)16(19,20)21/h2-6,12H,7H2,1H3,(H,22,27)

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)=85.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.296 g/mol  logS: -4.99285  SlogP: 4.4367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718665  Sterimol/B1: 2.24605  Sterimol/B2: 4.00745  Sterimol/B3: 4.67279
  Sterimol/B4: 7.48596  Sterimol/L: 16.0972 
 
 Surface and Volume Properties
  Accessible surface: 583.961  Positive charged surface: 258.76  Negative charged surface: 325.201  Volume: 300.5
  Hydrophobic surface: 307.603  Hydrophilic surface: 276.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.