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ASINEX-ZINC00819164

 MMsINC code: MMs00180373
Type: Neutral
Formula: C19H16F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)CNc1ncc(n1C)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16F3N3O2/c1-25-15(13-4-7-16-17(8-13)27-11-26-16)10-24-18(25)23-9-12-2-5-14(6-3-12)19(20,21)22/h2-8,10H,9,11H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.35 g/mol  logS: -5.45604  SlogP: 5.3838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324097  Sterimol/B1: 2.96772  Sterimol/B2: 3.22461  Sterimol/B3: 4.12177
  Sterimol/B4: 5.85629  Sterimol/L: 19.4535 
 
 Surface and Volume Properties
  Accessible surface: 606.199  Positive charged surface: 352.76  Negative charged surface: 253.439  Volume: 323.75
  Hydrophobic surface: 405.752  Hydrophilic surface: 200.447
 
 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.