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PUBCHEM-ZINC05380634

 MMsINC code: MMs03252642
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-/m1/s1

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Potential Energy
Epot(MMFF94)=39.0248 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: 0.100466  Sterimol/B1: 2.31998  Sterimol/B2: 3.60501  Sterimol/B3: 3.89419
  Sterimol/B4: 6.34679  Sterimol/L: 12.3442 
 
 Surface and Volume Properties
  Accessible surface: 414.382  Positive charged surface: 232.116  Negative charged surface: 182.266  Volume: 187
  Hydrophobic surface: 74.8452  Hydrophilic surface: 339.5368
 
 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


MMs03252643
PUBCHEM-ZINC05380634