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PUBCHEM-ZINC05604883

 MMsINC code: MMs03322274
Type: Neutral
Formula: C18H12N2O5
SMILES:   Oc1c2c(cccc2)c(N=Nc2cc(C(O)=O)c(cc2)C(O)=O)cc1
InChI:   InChI=1/C18H12N2O5/c21-16-8-7-15(11-3-1-2-4-12(11)16)20-19-10-5-6-13(17(22)23)14(9-10)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/b20-19+

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Potential Energy
Epot(MMFF94)=90.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.303 g/mol  logS: -4.73241  SlogP: 4.3572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421189  Sterimol/B1: 2.49994  Sterimol/B2: 2.55696  Sterimol/B3: 2.78571
  Sterimol/B4: 7.52545  Sterimol/L: 16.2475 
 
 Surface and Volume Properties
  Accessible surface: 563.282  Positive charged surface: 295.607  Negative charged surface: 256.86  Volume: 293.25
  Hydrophobic surface: 347.259  Hydrophilic surface: 216.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03322275
PUBCHEM-ZINC05604883