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ASINEX-ZINC04985614

 MMsINC code: MMs00422751
Type: Neutral
Formula: C15H17FN4O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCC1CC1)C
InChI:   InChI=1/C15H17FN4O/c1-10(12-4-2-3-5-13(12)16)20-9-14(18-19-20)15(21)17-8-11-6-7-11/h2-5,9-11H,6-8H2,1H3,(H,17,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=52.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.326 g/mol  logS: -2.55304  SlogP: 2.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660592  Sterimol/B1: 2.42264  Sterimol/B2: 2.84045  Sterimol/B3: 4.438
  Sterimol/B4: 7.0582  Sterimol/L: 16.6607 
 
 Surface and Volume Properties
  Accessible surface: 552.875  Positive charged surface: 309.721  Negative charged surface: 243.155  Volume: 276.5
  Hydrophobic surface: 382.305  Hydrophilic surface: 170.57
 
 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.