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PUBCHEM-ZINC05167478

 MMsINC code: MMs03219718
Type: Neutral
Formula: C8H16N4O4
SMILES:   OC(C(NC(=O)C)C(O)=O)CCN=C(N)N
InChI:   InChI=1/C8H16N4O4/c1-4(13)12-6(7(15)16)5(14)2-3-11-8(9)10/h5-6,14H,2-3H2,1H3,(H,12,13)(H,15,16)(H4,9,10,11)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=8.54107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.24 g/mol  logS: -0.08608  SlogP: -2.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074156  Sterimol/B1: 2.37363  Sterimol/B2: 3.34847  Sterimol/B3: 3.97467
  Sterimol/B4: 6.1009  Sterimol/L: 14.5896 
 
 Surface and Volume Properties
  Accessible surface: 455.224  Positive charged surface: 321.034  Negative charged surface: 134.19  Volume: 207.75
  Hydrophobic surface: 158.655  Hydrophilic surface: 296.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.