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NCID-ZINC04707072

 MMsINC code: MMs02395259
Type: Neutral
Formula: C5H5BrN5+
SMILES:   Brc1nc(N)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C5H4BrN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-2.69892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.034 g/mol  logS: -3.17182  SlogP: 0.1167  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.70865e-08  Sterimol/B1: 2.16583  Sterimol/B2: 2.16617  Sterimol/B3: 3.8632
  Sterimol/B4: 5.42905  Sterimol/L: 10.0234 
 
 Surface and Volume Properties
  Accessible surface: 339.9  Positive charged surface: 200.361  Negative charged surface: 139.539  Volume: 147.625
  Hydrophobic surface: 122.874  Hydrophilic surface: 217.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02395260
NCID-ZINC04707072