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MAYBRIDGE-ZINC00153162

 MMsINC code: MMs02142303
Type: Neutral
Formula: C15H17N3O3
SMILES:   OC(=O)CC(CC(=O)Nc1n(ncc1)C)c1ccccc1
InChI:   InChI=1/C15H17N3O3/c1-18-13(7-8-16-18)17-14(19)9-12(10-15(20)21)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -1.69189  SlogP: 2.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145574  Sterimol/B1: 3.104  Sterimol/B2: 4.59609  Sterimol/B3: 4.96647
  Sterimol/B4: 6.95839  Sterimol/L: 12.722 
 
 Surface and Volume Properties
  Accessible surface: 528.479  Positive charged surface: 352.343  Negative charged surface: 176.136  Volume: 271.75
  Hydrophobic surface: 394.079  Hydrophilic surface: 134.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02142304
MAYBRIDGE-ZINC00153162