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ENAMINE-ZINC06549877

 MMsINC code: MMs01670810
Type: Tautomer
Formula: C19H15N3O3
SMILES:   o1cccc1-c1nc([nH]c1-c1occc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H15N3O3/c1-12(23)20-14-8-6-13(7-9-14)19-21-17(15-4-2-10-24-15)18(22-19)16-5-3-11-25-16/h2-11H,1H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.347 g/mol  logS: -6.80947  SlogP: 4.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152284  Sterimol/B1: 2.66582  Sterimol/B2: 2.84039  Sterimol/B3: 5.31927
  Sterimol/B4: 5.91843  Sterimol/L: 17.7321 
 
 Surface and Volume Properties
  Accessible surface: 594.311  Positive charged surface: 330.533  Negative charged surface: 263.777  Volume: 314.125
  Hydrophobic surface: 510.332  Hydrophilic surface: 83.979
 
 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:


MMs01670809
ENAMINE-ZINC06549877