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PUBCHEM-ZINC05647246

 MMsINC code: MMs03334109
Type: Neutral
Formula: C20H17N3O5
SMILES:   OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N\c1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C20H17N3O5/c1-11-3-9-15(10-4-11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-7-5-13(6-8-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.80446  SlogP: 3.31162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413435  Sterimol/B1: 2.51081  Sterimol/B2: 3.33932  Sterimol/B3: 3.80522
  Sterimol/B4: 7.53485  Sterimol/L: 19.6849 
 
 Surface and Volume Properties
  Accessible surface: 622.202  Positive charged surface: 348.28  Negative charged surface: 273.922  Volume: 341.75
  Hydrophobic surface: 386.778  Hydrophilic surface: 235.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03334110
PUBCHEM-ZINC05647246