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ASINEX-ZINC04986345

 MMsINC code: MMs00423149
Type: Neutral
Formula: C17H17FN4O2
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCc1occc1)C
InChI:   InChI=1/C17H17FN4O2/c1-12(14-6-2-3-7-15(14)18)22-11-16(20-21-22)17(23)19-9-8-13-5-4-10-24-13/h2-7,10-12H,8-9H2,1H3,(H,19,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.347 g/mol  logS: -3.50527  SlogP: 2.68747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047132  Sterimol/B1: 2.28071  Sterimol/B2: 2.44198  Sterimol/B3: 4.81588
  Sterimol/B4: 6.91911  Sterimol/L: 18.769 
 
 Surface and Volume Properties
  Accessible surface: 599.21  Positive charged surface: 316.963  Negative charged surface: 282.247  Volume: 304.875
  Hydrophobic surface: 465.355  Hydrophilic surface: 133.855
 
 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.