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PUBCHEM-ZINC05380632

 MMsINC code: MMs03252638
Type: Neutral
Formula: C7H8N4O6
SMILES:   OC(=O)C1N=C(N=N1)N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C7H8N4O6/c12-3(13)1-11(2-4(14)15)7-8-5(6(16)17)9-10-7/h5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=37.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.163 g/mol  logS: 0.13564  SlogP: -1.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133868  Sterimol/B1: 2.65082  Sterimol/B2: 3.98272  Sterimol/B3: 4.25345
  Sterimol/B4: 6.39223  Sterimol/L: 11.2801 
 
 Surface and Volume Properties
  Accessible surface: 419.628  Positive charged surface: 230.977  Negative charged surface: 188.651  Volume: 186.75
  Hydrophobic surface: 73.533  Hydrophilic surface: 346.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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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Ions/Tautomers related molecules


MMs03252639
PUBCHEM-ZINC05380632