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PUBCHEM-ZINC05733181

 MMsINC code: MMs03364166
Type: Neutral
Formula: C18H14N2O4
SMILES:   O(C)c1ccc(N=Nc2cc(C(O)=O)c(O)c3c2cccc3)cc1
InChI:   InChI=1/C18H14N2O4/c1-24-12-8-6-11(7-9-12)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -4.81339  SlogP: 4.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0035593  Sterimol/B1: 2.37203  Sterimol/B2: 2.3783  Sterimol/B3: 4.94319
  Sterimol/B4: 7.11827  Sterimol/L: 16.5808 
 
 Surface and Volume Properties
  Accessible surface: 564.769  Positive charged surface: 332.255  Negative charged surface: 220.862  Volume: 295.375
  Hydrophobic surface: 428.489  Hydrophilic surface: 136.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03364167
PUBCHEM-ZINC05733181