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CHEMBRIDGE-ZINC02126413

 MMsINC code: MMs00702810
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1ccc(N2NC(=C)\C(=C/c3ccc(O)cc3)\C2=O)cc1
InChI:   InChI=1/C17H13FN2O2/c1-11-16(10-12-2-8-15(21)9-3-12)17(22)20(19-11)14-6-4-13(18)5-7-14/h2-10,19,21H,1H2/b16-10-

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Potential Energy
Epot(MMFF94)=108.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -4.10523  SlogP: 2.9798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297907  Sterimol/B1: 2.16981  Sterimol/B2: 2.67261  Sterimol/B3: 3.17136
  Sterimol/B4: 9.06668  Sterimol/L: 14.6246 
 
 Surface and Volume Properties
  Accessible surface: 517.316  Positive charged surface: 272.654  Negative charged surface: 244.663  Volume: 272.5
  Hydrophobic surface: 397.212  Hydrophilic surface: 120.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.