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CHEMBLOCK-ZINC01429801

 MMsINC code: MMs00523062
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1ccc(cc1)C(=O)Nc1nn(cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H16FN3O/c1-13-3-2-4-14(11-13)12-22-10-9-17(21-22)20-18(23)15-5-7-16(19)8-6-15/h2-11H,12H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=64.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -4.53298  SlogP: 3.89762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820127  Sterimol/B1: 2.12401  Sterimol/B2: 3.71586  Sterimol/B3: 5.74
  Sterimol/B4: 6.17069  Sterimol/L: 17.252 
 
 Surface and Volume Properties
  Accessible surface: 576.486  Positive charged surface: 316.435  Negative charged surface: 260.051  Volume: 298.625
  Hydrophobic surface: 485.565  Hydrophilic surface: 90.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.