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IBS-ZINC05206660

 MMsINC code: MMs01930108
Type: Neutral
Formula: C18H14FN3O
SMILES:   Fc1ccccc1C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14FN3O/c19-14-9-5-4-8-12(14)13-10-15(23)20-18-16(13)17(21-22-18)11-6-2-1-3-7-11/h1-9,13H,10H2,(H2,20,21,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.328 g/mol  logS: -4.73268  SlogP: 3.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260376  Sterimol/B1: 3.766  Sterimol/B2: 4.09274  Sterimol/B3: 5.32926
  Sterimol/B4: 5.41916  Sterimol/L: 12.8464 
 
 Surface and Volume Properties
  Accessible surface: 500.41  Positive charged surface: 275.661  Negative charged surface: 224.749  Volume: 282.125
  Hydrophobic surface: 374.773  Hydrophilic surface: 125.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.