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ENAMINE-ZINC03474206

 MMsINC code: MMs01462694
Type: Neutral
Formula: C15H17N3O4
SMILES:   O(C(=O)c1ccc(cc1)C#N)CC(=O)NC(=O)NC(C)(C)C
InChI:   InChI=1/C15H17N3O4/c1-15(2,3)18-14(21)17-12(19)9-22-13(20)11-6-4-10(8-16)5-7-11/h4-7H,9H2,1-3H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=54.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -3.50027  SlogP: 1.33938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222744  Sterimol/B1: 2.37502  Sterimol/B2: 3.04285  Sterimol/B3: 4.87421
  Sterimol/B4: 5.3116  Sterimol/L: 19.7817 
 
 Surface and Volume Properties
  Accessible surface: 571.145  Positive charged surface: 338.823  Negative charged surface: 232.322  Volume: 288.25
  Hydrophobic surface: 315.54  Hydrophilic surface: 255.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.