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PUBCHEM-ZINC06045693

 MMsINC code: MMs03512226
Type: Neutral
Formula: C16H12F3N3O
SMILES:   FC(F)(F)c1ccccc1NCc1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H12F3N3O/c17-16(18,19)12-8-4-5-9-13(12)20-10-14-21-22-15(23-14)11-6-2-1-3-7-11/h1-9,20H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.286 g/mol  logS: -5.80464  SlogP: 4.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638281  Sterimol/B1: 3.44142  Sterimol/B2: 4.32252  Sterimol/B3: 4.33308
  Sterimol/B4: 4.50319  Sterimol/L: 17.2262 
 
 Surface and Volume Properties
  Accessible surface: 544.047  Positive charged surface: 239.132  Negative charged surface: 304.915  Volume: 271.875
  Hydrophobic surface: 370.795  Hydrophilic surface: 173.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.