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ANALYTICONDISCOVERY-ZINC03839013

 MMsINC code: MMs00026335
Type: Neutral
Formula: C13H19N3O3
SMILES:   O=C1N2C(CCCC2)C(=O)N2C1C(NC(=O)C)CC2
InChI:   InChI=1/C13H19N3O3/c1-8(17)14-9-5-7-16-11(9)13(19)15-6-3-2-4-10(15)12(16)18/h9-11H,2-7H2,1H3,(H,14,17)/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=87.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.15723  SlogP: -0.5133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758021  Sterimol/B1: 2.40232  Sterimol/B2: 2.67262  Sterimol/B3: 3.70426
  Sterimol/B4: 6.82004  Sterimol/L: 13.8438 
 
 Surface and Volume Properties
  Accessible surface: 473.643  Positive charged surface: 346.477  Negative charged surface: 127.166  Volume: 248.75
  Hydrophobic surface: 367.037  Hydrophilic surface: 106.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.