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CHEMBLOCK-ZINC03138385

 MMsINC code: MMs00537035
Type: Tautomer
Formula: C17H16N2O3
SMILES:   O=C(CC(=O)C(=O)Nc1ncccc1)c1ccc(cc1C)C
InChI:   InChI=1/C17H16N2O3/c1-11-6-7-13(12(2)9-11)14(20)10-15(21)17(22)19-16-5-3-4-8-18-16/h3-9H,10H2,1-2H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.90045  SlogP: 2.47904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005812  Sterimol/B1: 2.40658  Sterimol/B2: 2.51299  Sterimol/B3: 2.83805
  Sterimol/B4: 5.9814  Sterimol/L: 18.4806 
 
 Surface and Volume Properties
  Accessible surface: 550.524  Positive charged surface: 344.326  Negative charged surface: 206.198  Volume: 285.375
  Hydrophobic surface: 438.011  Hydrophilic surface: 112.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00537034
CHEMBLOCK-ZINC03138385