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ENAMINE-ZINC02664088

MMsINC code: MMs01284121

Type: Neutral
Formula: C17H19N3O3
SMILES:   O(C(C(=O)N)C)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C17H19N3O3/c1-11-15(9-10-16(21)23-13(3)17(18)22)12(2)20(19-11)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H2,18,22)/b10-9+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.65889  SlogP: 1.91934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362112  Sterimol/B1: 2.27038  Sterimol/B2: 2.31577  Sterimol/B3: 4.27219
  Sterimol/B4: 6.73005  Sterimol/L: 19.0466 
 
 Surface and Volume Properties
  Accessible surface: 590.331  Positive charged surface: 340.965  Negative charged surface: 249.365  Volume: 303.625
  Hydrophobic surface: 410.573  Hydrophilic surface: 179.758
 
 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.