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IBS-ZINC01833348

 MMsINC code: MMs01778228
Type: Neutral
Formula: C24H16N4O3
SMILES:   o1c(ccc1\C=C\1/c2c(nc(N)c(C#N)c2C)C(C#N)=C/1C)-c1ccc(cc1)C(O
)=O
InChI:   InChI=1/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-16-7-8-20(31-16)14-3-5-15(6-4-14)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.417 g/mol  logS: -6.85525  SlogP: 4.65339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689842  Sterimol/B1: 2.81679  Sterimol/B2: 2.94109  Sterimol/B3: 5.24304
  Sterimol/B4: 8.16202  Sterimol/L: 19.7985 
 
 Surface and Volume Properties
  Accessible surface: 664.67  Positive charged surface: 355.533  Negative charged surface: 309.137  Volume: 379.125
  Hydrophobic surface: 339.691  Hydrophilic surface: 324.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01778229
IBS-ZINC01833348