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PUBCHEM-ZINC05974267

 MMsINC code: MMs03469927
Type: Neutral
Formula: C14H11BrN4S
SMILES:   Brc1ccc(Sc2c3c(nc(nc3N)N)ccc2)cc1
InChI:   InChI=1/C14H11BrN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)

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Potential Energy
Epot(MMFF94)=39.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.24 g/mol  logS: -6.42483  SlogP: 3.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654589  Sterimol/B1: 2.4391  Sterimol/B2: 3.55062  Sterimol/B3: 3.81926
  Sterimol/B4: 6.92535  Sterimol/L: 16.5739 
 
 Surface and Volume Properties
  Accessible surface: 513.779  Positive charged surface: 263.48  Negative charged surface: 244.891  Volume: 273.25
  Hydrophobic surface: 322.067  Hydrophilic surface: 191.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.