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PUBCHEM-ZINC00370955

 MMsINC code: MMs02665532
Type: Neutral
Formula: C17H14FN3O2
SMILES:   Fc1ccccc1\C=N\NC(=O)C(Oc1ccc(cc1)C#N)C
InChI:   InChI=1/C17H14FN3O2/c1-12(23-15-8-6-13(10-19)7-9-15)17(22)21-20-11-14-4-2-3-5-16(14)18/h2-9,11-12H,1H3,(H,21,22)/b20-11+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=103.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.316 g/mol  logS: -4.58809  SlogP: 2.61498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274163  Sterimol/B1: 2.40047  Sterimol/B2: 2.46227  Sterimol/B3: 5.085
  Sterimol/B4: 5.33896  Sterimol/L: 20.3167 
 
 Surface and Volume Properties
  Accessible surface: 579.878  Positive charged surface: 318.21  Negative charged surface: 261.668  Volume: 289.625
  Hydrophobic surface: 400.629  Hydrophilic surface: 179.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.