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IBS-ZINC04909710

 MMsINC code: MMs01907532
Type: Neutral
Formula: C21H19N3O4
SMILES:   Oc1cc(O)ccc1C(=O)NN\C(=C/C(=O)Nc1c2c(ccc1)cccc2)\C
InChI:   InChI=1/C21H19N3O4/c1-13(23-24-21(28)17-10-9-15(25)12-19(17)26)11-20(27)22-18-8-4-6-14-5-2-3-7-16(14)18/h2-12,23,25-26H,1H3,(H,22,27)(H,24,28)/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.95744  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135701  Sterimol/B1: 2.27495  Sterimol/B2: 2.87152  Sterimol/B3: 3.10362
  Sterimol/B4: 8.15126  Sterimol/L: 20.7518 
 
 Surface and Volume Properties
  Accessible surface: 646.942  Positive charged surface: 356.085  Negative charged surface: 279.718  Volume: 351.625
  Hydrophobic surface: 482.754  Hydrophilic surface: 164.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs01907533
IBS-ZINC04909710