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ASINEX-ZINC00422218

 MMsINC code: MMs00134164
Type: Neutral
Formula: C16H14FN3O
SMILES:   Fc1ccccc1-c1oc(nn1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H14FN3O/c1-20(2)12-9-7-11(8-10-12)15-18-19-16(21-15)13-5-3-4-6-14(13)17/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=81.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.306 g/mol  logS: -6.25996  SlogP: 3.6087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00430282  Sterimol/B1: 2.51313  Sterimol/B2: 2.5139  Sterimol/B3: 3.36118
  Sterimol/B4: 4.99781  Sterimol/L: 17.4868 
 
 Surface and Volume Properties
  Accessible surface: 521.508  Positive charged surface: 321.986  Negative charged surface: 199.522  Volume: 269.75
  Hydrophobic surface: 458.647  Hydrophilic surface: 62.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.