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ENAMINE-ZINC03499820

 MMsINC code: MMs01476189
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N
InChI:   InChI=1/C15H17N3O3/c1-10-14(15(20)21-9-13(16)19)11(2)18(17-10)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,16,19)

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Potential Energy
Epot(MMFF94)=66.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.7699  SlogP: 1.45674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753571  Sterimol/B1: 2.26065  Sterimol/B2: 3.28827  Sterimol/B3: 4.18204
  Sterimol/B4: 7.21114  Sterimol/L: 16.4601 
 
 Surface and Volume Properties
  Accessible surface: 546.57  Positive charged surface: 332.751  Negative charged surface: 213.819  Volume: 276.625
  Hydrophobic surface: 373.459  Hydrophilic surface: 173.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.