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IBS-ZINC05461642

 MMsINC code: MMs01950793
Type: Neutral
Formula: C13H11BrN6S
SMILES:   Brc1ccccc1\C=N\n1c(nnc1S)-c1[nH]nc(c1)C
InChI:   InChI=1/C13H11BrN6S/c1-8-6-11(17-16-8)12-18-19-13(21)20(12)15-7-9-4-2-3-5-10(9)14/h2-7H,1H3,(H,16,17)(H,19,21)/b15-7+

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Potential Energy
Epot(MMFF94)=99.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.243 g/mol  logS: -5.99853  SlogP: 2.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103171  Sterimol/B1: 2.23814  Sterimol/B2: 3.87194  Sterimol/B3: 4.56661
  Sterimol/B4: 9.03761  Sterimol/L: 14.2171 
 
 Surface and Volume Properties
  Accessible surface: 538.634  Positive charged surface: 240.349  Negative charged surface: 298.285  Volume: 284.125
  Hydrophobic surface: 397.234  Hydrophilic surface: 141.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.