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CHEMBRIDGE-ZINC03859506

 MMsINC code: MMs00754884
Type: Tautomer
Formula: C18H15BrN2O3
SMILES:   Brc1ccc(nc1)N1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15BrN2O3/c1-10-3-5-12(6-4-10)16-15(11(2)22)17(23)18(24)21(16)14-8-7-13(19)9-20-14/h3-9,16,22H,1-2H3/b15-11+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.233 g/mol  logS: -4.54335  SlogP: 3.73702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184213  Sterimol/B1: 2.04562  Sterimol/B2: 3.08339  Sterimol/B3: 4.51387
  Sterimol/B4: 9.78202  Sterimol/L: 15.216 
 
 Surface and Volume Properties
  Accessible surface: 570.373  Positive charged surface: 291.461  Negative charged surface: 278.912  Volume: 318.75
  Hydrophobic surface: 454.585  Hydrophilic surface: 115.788
 
 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:


MMs00754882
CHEMBRIDGE-ZINC03859506