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ASINEX-ZINC04985723

 MMsINC code: MMs00422791
Type: Neutral
Formula: C19H17FN4O3
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCc1cc2OCOc2cc1)C
InChI:   InChI=1/C19H17FN4O3/c1-12(14-3-5-15(20)6-4-14)24-10-16(22-23-24)19(25)21-9-13-2-7-17-18(8-13)27-11-26-17/h2-8,10,12H,9,11H2,1H3,(H,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.368 g/mol  logS: -3.64733  SlogP: 3.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545241  Sterimol/B1: 2.38347  Sterimol/B2: 3.60839  Sterimol/B3: 4.06758
  Sterimol/B4: 7.34893  Sterimol/L: 18.1868 
 
 Surface and Volume Properties
  Accessible surface: 634.737  Positive charged surface: 357.772  Negative charged surface: 276.964  Volume: 331
  Hydrophobic surface: 451.479  Hydrophilic surface: 183.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.