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IBS-ZINC05206789

 MMsINC code: MMs01930165
Type: Neutral
Formula: C13H13BrN6S
SMILES:   Brc1ccc(cc1)CSc1nnc(n1N)-c1[nH]nc(c1)C
InChI:   InChI=1/C13H13BrN6S/c1-8-6-11(17-16-8)12-18-19-13(20(12)15)21-7-9-2-4-10(14)5-3-9/h2-6H,7,15H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=52.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.259 g/mol  logS: -5.84863  SlogP: 3.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036374  Sterimol/B1: 2.612  Sterimol/B2: 3.61282  Sterimol/B3: 3.68022
  Sterimol/B4: 4.85587  Sterimol/L: 20.1893 
 
 Surface and Volume Properties
  Accessible surface: 574.674  Positive charged surface: 277.738  Negative charged surface: 296.936  Volume: 293.625
  Hydrophobic surface: 398.559  Hydrophilic surface: 176.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.