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APOLLO-ZINC01024239

 MMsINC code: MMs00048964
Type: Tautomer
Formula: C5H7BrN4S
SMILES:   Brc1sc(nc1C)NC(N)=N
InChI:   InChI=1/C5H7BrN4S/c1-2-3(6)11-5(9-2)10-4(7)8/h1H3,(H4,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-5.66702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.109 g/mol  logS: -2.92135  SlogP: 1.51939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110052  Sterimol/B1: 2.28523  Sterimol/B2: 2.44793  Sterimol/B3: 2.52218
  Sterimol/B4: 5.42879  Sterimol/L: 11.531 
 
 Surface and Volume Properties
  Accessible surface: 369.248  Positive charged surface: 191.612  Negative charged surface: 177.637  Volume: 163.875
  Hydrophobic surface: 202.273  Hydrophilic surface: 166.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00048963
APOLLO-ZINC01024239