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FDA-ZINC03812865

 MMsINC code: MMs01725924
Type: Ionized
Formula: C14H8N2O6-2
SMILES:   Oc1ccc(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.226 g/mol  logS: -3.01348  SlogP: 0.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00590573  Sterimol/B1: 2.097  Sterimol/B2: 2.85741  Sterimol/B3: 2.99147
  Sterimol/B4: 6.22075  Sterimol/L: 15.9391 
 
 Surface and Volume Properties
  Accessible surface: 487.463  Positive charged surface: 197.385  Negative charged surface: 290.078  Volume: 244.375
  Hydrophobic surface: 256.626  Hydrophilic surface: 230.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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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Parent related molecule:


MMs01725923
FDA-ZINC03812865