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NCID-ZINC05724124

 MMsINC code: MMs02490912
Type: Ionized
Formula: C14H13N2O5-
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)/p-1/b15-7+/t8-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.267 g/mol  logS: -3.22602  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163474  Sterimol/B1: 2.00766  Sterimol/B2: 2.49133  Sterimol/B3: 6.10199
  Sterimol/B4: 6.16078  Sterimol/L: 13.9711 
 
 Surface and Volume Properties
  Accessible surface: 515.915  Positive charged surface: 276.749  Negative charged surface: 239.167  Volume: 256.75
  Hydrophobic surface: 309.756  Hydrophilic surface: 206.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02490911
NCID-ZINC05724124