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CHEMBRIDGE-ZINC02488836

 MMsINC code: MMs00710635
Type: Neutral
Formula: C15H20BrN5OS
SMILES:   Brc1ccc(OCCSc2nc(nc(n2)NCC)N(C)C)cc1
InChI:   InChI=1/C15H20BrN5OS/c1-4-17-13-18-14(21(2)3)20-15(19-13)23-10-9-22-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-23.0945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.329 g/mol  logS: -6.26301  SlogP: 3.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010507  Sterimol/B1: 2.0438  Sterimol/B2: 2.37546  Sterimol/B3: 2.51215
  Sterimol/B4: 9.78415  Sterimol/L: 20.0754 
 
 Surface and Volume Properties
  Accessible surface: 656.962  Positive charged surface: 425.069  Negative charged surface: 231.893  Volume: 342.25
  Hydrophobic surface: 521.3  Hydrophilic surface: 135.662
 
 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.