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PUBCHEM-ZINC05283384

 MMsINC code: MMs03231727
Type: Tautomer
Formula: C18H17N3O2
SMILES:   O=C(/C(=C(\O)/C)/C(n1nnc2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C18H17N3O2/c1-12(22)17(13(2)23)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-20-21/h3-11,18,22H,1-2H3/b17-12-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.35413  SlogP: 3.5372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293901  Sterimol/B1: 2.32847  Sterimol/B2: 3.86909  Sterimol/B3: 4.45654
  Sterimol/B4: 9.14445  Sterimol/L: 12.733 
 
 Surface and Volume Properties
  Accessible surface: 527.202  Positive charged surface: 278.547  Negative charged surface: 248.655  Volume: 297.25
  Hydrophobic surface: 431.428  Hydrophilic surface: 95.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03231726
PUBCHEM-ZINC05283384