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PUBCHEM-ZINC05736498

 MMsINC code: MMs03366255
Type: Tautomer
Formula: C13H21N3O4
SMILES:   O=C1N(CCCC)C(=O)NC(=O)C1/C(=N\CCO)/CC
InChI:   InChI=1/C13H21N3O4/c1-3-5-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-8-17/h10,17H,3-8H2,1-2H3,(H,15,18,20)/b14-9-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -1.65519  SlogP: 0.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851946  Sterimol/B1: 3.06063  Sterimol/B2: 3.42997  Sterimol/B3: 3.80882
  Sterimol/B4: 5.74887  Sterimol/L: 15.7844 
 
 Surface and Volume Properties
  Accessible surface: 511.084  Positive charged surface: 363.974  Negative charged surface: 147.11  Volume: 267.625
  Hydrophobic surface: 292.881  Hydrophilic surface: 218.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs03366254
PUBCHEM-ZINC05736498