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PUBCHEM-ZINC05631688

 MMsINC code: MMs03329638
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6653 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: 0.0793449  Sterimol/B1: 2.6257  Sterimol/B2: 3.34827  Sterimol/B3: 4.03354
  Sterimol/B4: 5.62709  Sterimol/L: 12.5159 
 
 Surface and Volume Properties
  Accessible surface: 415.082  Positive charged surface: 259.142  Negative charged surface: 155.94  Volume: 188
  Hydrophobic surface: 155.52  Hydrophilic surface: 259.562
 
 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:


MMs03329635
PUBCHEM-ZINC05631688