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PUBCHEM-ZINC06469606

 MMsINC code: MMs03751136
Type: Neutral
Formula: C20H16BrN3O
SMILES:   Brc1cc(ccc1OC)-c1c(-c2ccccc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C20H16BrN3O/c1-12-18(13-6-4-3-5-7-13)19(15(11-22)20(23)24-12)14-8-9-17(25-2)16(21)10-14/h3-10H,1-2H3,(H2,23,24)

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Potential Energy
Epot(MMFF94)=97.895 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: 0.146517  Sterimol/B1: 3.28975  Sterimol/B2: 4.84337  Sterimol/B3: 5.02041
  Sterimol/B4: 7.90062  Sterimol/L: 14.1451 
 
 Surface and Volume Properties
  Accessible surface: 588.202  Positive charged surface: 343.062  Negative charged surface: 243.198  Volume: 342.75
  Hydrophobic surface: 451.387  Hydrophilic surface: 136.815
 
 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.