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PUBCHEM-ZINC06469649

 MMsINC code: MMs03751175
Type: Neutral
Formula: C21H16F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)-c1c(-c2ccccc2OC)c(nc(N)c1C#N)C
InChI:   InChI=1/C21H16F3N3O/c1-12-18(15-5-3-4-6-17(15)28-2)19(16(11-25)20(26)27-12)13-7-9-14(10-8-13)21(22,23)24/h3-10H,1-2H3,(H2,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.373 g/mol  logS: -6.78289  SlogP: 5.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28936  Sterimol/B1: 4.09194  Sterimol/B2: 5.34562  Sterimol/B3: 5.78344
  Sterimol/B4: 7.21963  Sterimol/L: 13.315 
 
 Surface and Volume Properties
  Accessible surface: 587.138  Positive charged surface: 320.346  Negative charged surface: 265.669  Volume: 340.75
  Hydrophobic surface: 344.575  Hydrophilic surface: 242.563
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.