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ASINEX-ZINC04968104

 MMsINC code: MMs00416961
Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N(N=C(C=C1)c1ccccc1C)CC(=O)NCCOC
InChI:   InChI=1/C16H19N3O3/c1-12-5-3-4-6-13(12)14-7-8-16(21)19(18-14)11-15(20)17-9-10-22-2/h3-8H,9-11H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=93.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.40685  SlogP: 0.86012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512188  Sterimol/B1: 2.33652  Sterimol/B2: 3.82488  Sterimol/B3: 4.50001
  Sterimol/B4: 6.37161  Sterimol/L: 17.4127 
 
 Surface and Volume Properties
  Accessible surface: 575.526  Positive charged surface: 396.781  Negative charged surface: 178.744  Volume: 295.125
  Hydrophobic surface: 476.859  Hydrophilic surface: 98.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.