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IFLAB-ZINC04479453

 MMsINC code: MMs02052939
Type: Neutral
Formula: C18H14F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1oc(nn1)-c1ccc(cc1C)C
InChI:   InChI=1/C18H14F3N3O2/c1-10-6-7-14(11(2)8-10)16-23-24-17(26-16)22-15(25)12-4-3-5-13(9-12)18(19,20)21/h3-9H,1-2H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.323 g/mol  logS: -7.92803  SlogP: 4.93604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533614  Sterimol/B1: 2.63779  Sterimol/B2: 2.63949  Sterimol/B3: 3.69314
  Sterimol/B4: 5.45218  Sterimol/L: 19.7627 
 
 Surface and Volume Properties
  Accessible surface: 594.163  Positive charged surface: 274.83  Negative charged surface: 319.333  Volume: 308.625
  Hydrophobic surface: 383.696  Hydrophilic surface: 210.467
 
 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
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Ions/Tautomers related molecules: no related molecules available.