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PUBCHEM-ZINC06557702

MMsINC code: MMs03795572

Type: Neutral
Formula: C17H12N2O4
SMILES:   O1NC(=C(\C=N\c2cc(ccc2)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C17H12N2O4/c20-16(21)12-7-4-8-13(9-12)18-10-14-15(19-23-17(14)22)11-5-2-1-3-6-11/h1-10,19H,(H,20,21)/b18-10+

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Potential Energy
Epot(MMFF94)=96.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -4.11428  SlogP: 2.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666664  Sterimol/B1: 2.47879  Sterimol/B2: 2.86914  Sterimol/B3: 4.20366
  Sterimol/B4: 8.14498  Sterimol/L: 16.0057 
 
 Surface and Volume Properties
  Accessible surface: 539.975  Positive charged surface: 291.634  Negative charged surface: 248.341  Volume: 278.75
  Hydrophobic surface: 348.82  Hydrophilic surface: 191.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03795573
PUBCHEM-ZINC06557702