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PUBCHEM-ZINC04789109

 MMsINC code: MMs03171528
Type: Neutral
Formula: C12H17N3O6
SMILES:   O=C1N(CCCC)C(=O)N(CC(=O)NC(OCC)=O)C1=O
InChI:   InChI=1/C12H17N3O6/c1-3-5-6-14-9(17)10(18)15(12(14)20)7-8(16)13-11(19)21-4-2/h3-7H2,1-2H3,(H,13,16,19)

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Potential Energy
Epot(MMFF94)=-11.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -2.32392  SlogP: -0.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394523  Sterimol/B1: 2.5725  Sterimol/B2: 2.75008  Sterimol/B3: 4.07743
  Sterimol/B4: 5.9741  Sterimol/L: 19.2732 
 
 Surface and Volume Properties
  Accessible surface: 554.442  Positive charged surface: 363.514  Negative charged surface: 190.928  Volume: 264.875
  Hydrophobic surface: 291.261  Hydrophilic surface: 263.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.