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NCID-ZINC05724126

 MMsINC code: MMs02490915
Type: Neutral
Formula: C14H14N2O5
SMILES:   O1C(=NC(\C=N\C(C(O)C)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C14H14N2O5/c1-8(17)11(13(18)19)15-7-10-14(20)21-12(16-10)9-5-3-2-4-6-9/h2-8,10-11,17H,1H3,(H,18,19)/b15-7+/t8-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=73.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -2.96557  SlogP: 0.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163829  Sterimol/B1: 2.448  Sterimol/B2: 4.36092  Sterimol/B3: 5.65143
  Sterimol/B4: 6.10789  Sterimol/L: 14.0219 
 
 Surface and Volume Properties
  Accessible surface: 517.077  Positive charged surface: 294.715  Negative charged surface: 222.362  Volume: 261.75
  Hydrophobic surface: 292.012  Hydrophilic surface: 225.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02490916
NCID-ZINC05724126