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IBS-ZINC06664097

 MMsINC code: MMs01963445
Type: Neutral
Formula: C19H16F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCCc1[nH]c(nc1)-c1ccccc1
InChI:   InChI=1/C19H16F3N3O/c20-19(21,22)15-8-4-7-14(11-15)18(26)23-10-9-16-12-24-17(25-16)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.351 g/mol  logS: -5.85973  SlogP: 4.37947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438818  Sterimol/B1: 3.06017  Sterimol/B2: 3.27551  Sterimol/B3: 4.02633
  Sterimol/B4: 5.32388  Sterimol/L: 20.4725 
 
 Surface and Volume Properties
  Accessible surface: 619.067  Positive charged surface: 320.997  Negative charged surface: 298.07  Volume: 318.125
  Hydrophobic surface: 445.77  Hydrophilic surface: 173.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.