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


NCID-ZINC06004450

 MMsINC code: MMs02515378
Type: Neutral
Formula: C10H10F3N3O
SMILES:   FC(F)(F)\C(=N/N=C(\OC)/c1ccncc1)\C
InChI:   InChI=1/C10H10F3N3O/c1-7(10(11,12)13)15-16-9(17-2)8-3-5-14-6-4-8/h3-6H,1-2H3/b15-7+,16-9-

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)=92.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.204 g/mol  logS: -2.23163  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242647  Sterimol/B1: 2.33316  Sterimol/B2: 2.41998  Sterimol/B3: 2.84898
  Sterimol/B4: 6.96651  Sterimol/L: 13.061 
 
 Surface and Volume Properties
  Accessible surface: 428.692  Positive charged surface: 260.808  Negative charged surface: 167.884  Volume: 204.25
  Hydrophobic surface: 290.768  Hydrophilic surface: 137.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.