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ASINEX-ZINC04985733

 MMsINC code: MMs00422798
Type: Neutral
Formula: C15H19FN4O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C15H19FN4O/c1-10(11-7-5-6-8-12(11)16)20-9-13(18-19-20)14(21)17-15(2,3)4/h5-10H,1-4H3,(H,17,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -2.90596  SlogP: 2.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863737  Sterimol/B1: 2.28666  Sterimol/B2: 2.41222  Sterimol/B3: 4.83772
  Sterimol/B4: 6.81294  Sterimol/L: 15.5516 
 
 Surface and Volume Properties
  Accessible surface: 538.967  Positive charged surface: 304.437  Negative charged surface: 234.531  Volume: 280.75
  Hydrophobic surface: 383.719  Hydrophilic surface: 155.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.