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PUBCHEM-ZINC01408055

 MMsINC code: MMs02801381
Type: Neutral
Formula: C16H18BrN3O2
SMILES:   Brc1cc(cc(C)c1OCC(=O)Nc1nc(cc(n1)C)C)C
InChI:   InChI=1/C16H18BrN3O2/c1-9-5-10(2)15(13(17)6-9)22-8-14(21)20-16-18-11(3)7-12(4)19-16/h5-7H,8H2,1-4H3,(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=53.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.243 g/mol  logS: -5.28785  SlogP: 3.49028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650635  Sterimol/B1: 3.94536  Sterimol/B2: 4.60599  Sterimol/B3: 4.97689
  Sterimol/B4: 5.13772  Sterimol/L: 17.8598 
 
 Surface and Volume Properties
  Accessible surface: 600.543  Positive charged surface: 345.808  Negative charged surface: 254.735  Volume: 312.875
  Hydrophobic surface: 524.652  Hydrophilic surface: 75.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.