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PUBCHEM-ZINC06469631

 MMsINC code: MMs03751159
Type: Neutral
Formula: C20H16BrN3O
SMILES:   Brc1ccc(cc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C20H16BrN3O/c1-12-18(13-5-9-16(25-2)10-6-13)19(17(11-22)20(23)24-12)14-3-7-15(21)8-4-14/h3-10H,1-2H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.272 g/mol  logS: -6.81673  SlogP: 4.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134198  Sterimol/B1: 2.27317  Sterimol/B2: 3.18755  Sterimol/B3: 3.97865
  Sterimol/B4: 11.2549  Sterimol/L: 14.9424 
 
 Surface and Volume Properties
  Accessible surface: 590.901  Positive charged surface: 339.082  Negative charged surface: 249.877  Volume: 339.625
  Hydrophobic surface: 444.994  Hydrophilic surface: 145.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.