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NCID-ZINC01691261

 MMsINC code: MMs02323399
Type: Tautomer
Formula: C5H5BrN6
SMILES:   Brc1[nH]c2nc(nc(N)c2n1)N
InChI:   InChI=1/C5H5BrN6/c6-4-9-1-2(7)10-5(8)12-3(1)11-4/h(H5,7,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-7.37368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.041 g/mol  logS: -3.51883  SlogP: 0.2798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.958e-07  Sterimol/B1: 2.16567  Sterimol/B2: 2.16633  Sterimol/B3: 4.13947
  Sterimol/B4: 4.18649  Sterimol/L: 11.8396 
 
 Surface and Volume Properties
  Accessible surface: 350.528  Positive charged surface: 194.84  Negative charged surface: 155.689  Volume: 153.75
  Hydrophobic surface: 116.466  Hydrophilic surface: 234.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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MMs02323398
NCID-ZINC01691261