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PUBCHEM-ZINC05479791

 MMsINC code: MMs03281212
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=-4.46241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: 0.20323  SlogP: -1.64893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17463  Sterimol/B1: 2.52069  Sterimol/B2: 3.04964  Sterimol/B3: 3.84774
  Sterimol/B4: 5.00791  Sterimol/L: 10.5539 
 
 Surface and Volume Properties
  Accessible surface: 343.634  Positive charged surface: 221.961  Negative charged surface: 121.673  Volume: 146.5
  Hydrophobic surface: 50.8914  Hydrophilic surface: 292.7426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03281213
PUBCHEM-ZINC05479791