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PUBCHEM-ZINC05631656

 MMsINC code: MMs03329555
Type: Tautomer
Formula: C8H12N2O5
SMILES:   OC(=O)C(N/C(/O)=C/C(=O)C)CC(=O)N
InChI:   InChI=1/C8H12N2O5/c1-4(11)2-7(13)10-5(8(14)15)3-6(9)12/h2,5,10,13H,3H2,1H3,(H2,9,12)(H,14,15)/b7-2-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=31.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.193 g/mol  logS: -0.08837  SlogP: -1.107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793457  Sterimol/B1: 2.62542  Sterimol/B2: 3.34898  Sterimol/B3: 4.03341
  Sterimol/B4: 5.62661  Sterimol/L: 12.5163 
 
 Surface and Volume Properties
  Accessible surface: 415.533  Positive charged surface: 258.658  Negative charged surface: 156.875  Volume: 188.125
  Hydrophobic surface: 155.223  Hydrophilic surface: 260.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Parent related molecule:


MMs03329552
PUBCHEM-ZINC05631656