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PUBCHEM-ZINC05479791

 MMsINC code: MMs03281213
Type: Ionized
Formula: C5H7N3O4-2
SMILES:   O=C([O-])CN(CC(=O)[O-])C(N)=N
InChI:   InChI=1/C5H9N3O4/c6-5(7)8(1-3(9)10)2-4(11)12/h1-2H2,(H3,6,7)(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=17.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.128 g/mol  logS: -0.31767  SlogP: -4.31833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157373  Sterimol/B1: 2.25215  Sterimol/B2: 3.95326  Sterimol/B3: 4.38963
  Sterimol/B4: 4.59729  Sterimol/L: 10.0799 
 
 Surface and Volume Properties
  Accessible surface: 326.12  Positive charged surface: 168.514  Negative charged surface: 157.606  Volume: 138.25
  Hydrophobic surface: 65.6656  Hydrophilic surface: 260.4544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03281212
PUBCHEM-ZINC05479791