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IFLAB-ZINC05268403

 MMsINC code: MMs02089078
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(cc1)CC(=O)Nc1oc(nn1)-c1cc(ccc1C)C
InChI:   InChI=1/C18H16FN3O2/c1-11-3-4-12(2)15(9-11)17-21-22-18(24-17)20-16(23)10-13-5-7-14(19)8-6-13/h3-9H,10H2,1-2H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=76.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -7.22793  SlogP: 3.67371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298533  Sterimol/B1: 2.26313  Sterimol/B2: 3.61762  Sterimol/B3: 3.62194
  Sterimol/B4: 7.19258  Sterimol/L: 18.5429 
 
 Surface and Volume Properties
  Accessible surface: 584.738  Positive charged surface: 335.109  Negative charged surface: 249.629  Volume: 301.75
  Hydrophobic surface: 481.323  Hydrophilic surface: 103.415
 
 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.