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PUBCHEM-ZINC02461562

 MMsINC code: MMs02888273
Type: Tautomer
Formula: C22H19N3O6
SMILES:   o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCO)-c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C22H19N3O6/c26-13-12-23-22(28)19(24-21(27)16-4-2-1-3-5-16)14-18-10-11-20(31-18)15-6-8-17(9-7-15)25(29)30/h1-11,14,26H,12-13H2,(H,23,28)(H,24,27)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.409 g/mol  logS: -6.77729  SlogP: 2.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407156  Sterimol/B1: 2.39688  Sterimol/B2: 3.29657  Sterimol/B3: 3.58471
  Sterimol/B4: 10.5506  Sterimol/L: 18.3699 
 
 Surface and Volume Properties
  Accessible surface: 657.106  Positive charged surface: 352.774  Negative charged surface: 304.332  Volume: 380.5
  Hydrophobic surface: 466.379  Hydrophilic surface: 190.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02888272
PUBCHEM-ZINC02461562