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


PUBCHEM-ZINC04394755

 MMsINC code: MMs03118596
Type: Neutral
Formula: C15H12F3N3O2
SMILES:   FC(F)(F)c1nc(ccc1)C(O\N=C(\N)/c1ccc(cc1)C)=O
InChI:   InChI=1/C15H12F3N3O2/c1-9-5-7-10(8-6-9)13(19)21-23-14(22)11-3-2-4-12(20-11)15(16,17)18/h2-8H,1H3,(H2,19,21)

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)=127.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.274 g/mol  logS: -4.5064  SlogP: 3.19762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570864  Sterimol/B1: 2.15903  Sterimol/B2: 2.81134  Sterimol/B3: 4.03412
  Sterimol/B4: 4.75872  Sterimol/L: 17.2493 
 
 Surface and Volume Properties
  Accessible surface: 546.396  Positive charged surface: 255.283  Negative charged surface: 291.114  Volume: 270.75
  Hydrophobic surface: 324.475  Hydrophilic surface: 221.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.