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NCID-ZINC05810555

 MMsINC code: MMs02500133
Type: Neutral
Formula: C24H17N3O5
SMILES:   O1c2c(C=C(C(=O)Nc3ccccc3C)C1=O)cc(N=Nc1ccccc1C(O)=O)cc2
InChI:   InChI=1/C24H17N3O5/c1-14-6-2-4-8-19(14)25-22(28)18-13-15-12-16(10-11-21(15)32-24(18)31)26-27-20-9-5-3-7-17(20)23(29)30/h2-13H,1H3,(H,25,28)(H,29,30)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.416 g/mol  logS: -6.79969  SlogP: 5.04972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891324  Sterimol/B1: 2.26343  Sterimol/B2: 3.01235  Sterimol/B3: 3.85102
  Sterimol/B4: 6.82474  Sterimol/L: 21.7839 
 
 Surface and Volume Properties
  Accessible surface: 692.369  Positive charged surface: 377.081  Negative charged surface: 315.289  Volume: 386.375
  Hydrophobic surface: 526.898  Hydrophilic surface: 165.471
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02500134
NCID-ZINC05810555