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APOLLO-ZINC01024239

 MMsINC code: MMs00048963
Type: Neutral
Formula: C5H8BrN4S+
SMILES:   Brc1sc(nc1C)NC(=[NH2+])N
InChI:   InChI=1/C5H7BrN4S/c1-2-3(6)11-5(9-2)10-4(7)8/h1H3,(H4,7,8,9,10)/p+1

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Potential Energy
Epot(MMFF94)=-65.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.117 g/mol  logS: -2.89696  SlogP: -0.30028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996158  Sterimol/B1: 2.37404  Sterimol/B2: 2.37465  Sterimol/B3: 2.57515
  Sterimol/B4: 5.56109  Sterimol/L: 11.4604 
 
 Surface and Volume Properties
  Accessible surface: 374.986  Positive charged surface: 203.159  Negative charged surface: 171.827  Volume: 170.875
  Hydrophobic surface: 203.83  Hydrophilic surface: 171.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00048964
APOLLO-ZINC01024239