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CHEMBRIDGE-ZINC00945190

 MMsINC code: MMs00646890
Type: Neutral
Formula: C16H16BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C16H16BrN3O2/c17-13-9-12(10-18-11-13)16(21)19-14-1-3-15(4-2-14)20-5-7-22-8-6-20/h1-4,9-11H,5-8H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=148.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.227 g/mol  logS: -3.40601  SlogP: 2.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274528  Sterimol/B1: 3.13674  Sterimol/B2: 3.22984  Sterimol/B3: 3.2697
  Sterimol/B4: 4.86498  Sterimol/L: 18.0138 
 
 Surface and Volume Properties
  Accessible surface: 559.835  Positive charged surface: 345.819  Negative charged surface: 214.016  Volume: 298.625
  Hydrophobic surface: 482.096  Hydrophilic surface: 77.739
 
 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.