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PUBCHEM-ZINC05968193

 MMsINC code: MMs03467816
Type: Ionized
Formula: C17H12N3O4-
SMILES:   Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H13N3O4/c1-9-2-4-10(5-3-9)15(21)20-19-14-12-8-11(17(23)24)6-7-13(12)18-16(14)22/h2-8,18,22H,1H3,(H,23,24)/p-1/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.3 g/mol  logS: -4.55201  SlogP: 2.46952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869947  Sterimol/B1: 2.54433  Sterimol/B2: 4.38464  Sterimol/B3: 5.62073
  Sterimol/B4: 6.38032  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 561.568  Positive charged surface: 260.844  Negative charged surface: 295.682  Volume: 286.875
  Hydrophobic surface: 367.754  Hydrophilic surface: 193.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03467815
PUBCHEM-ZINC05968193