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PEAKDALE-ZINC04261722

 MMsINC code: MMs02616109
Type: Neutral
Formula: C21H16F3N3O3
SMILES:   FC(F)(F)C=1C=CC(=O)N(C=1)Cc1ccc(cc1)/C(=N/OC(=O)c1ccccc1)/N
InChI:   InChI=1/C21H16F3N3O3/c22-21(23,24)17-10-11-18(28)27(13-17)12-14-6-8-15(9-7-14)19(25)26-30-20(29)16-4-2-1-3-5-16/h1-11,13H,12H2,(H2,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.371 g/mol  logS: -5.98818  SlogP: 4.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451633  Sterimol/B1: 3.28572  Sterimol/B2: 4.42113  Sterimol/B3: 4.55777
  Sterimol/B4: 5.33771  Sterimol/L: 19.5102 
 
 Surface and Volume Properties
  Accessible surface: 658.853  Positive charged surface: 297.909  Negative charged surface: 360.944  Volume: 356.625
  Hydrophobic surface: 416.099  Hydrophilic surface: 242.754
 
 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.