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IBS-ZINC00967449

 MMsINC code: MMs01759382
Type: Neutral
Formula: C5H5BrN5+
SMILES:   Brc1[nH+]c2ncnc(N)c2[nH]1
InChI:   InChI=1/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.034 g/mol  logS: -3.17182  SlogP: 0.1167  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.563e-08  Sterimol/B1: 2.16552  Sterimol/B2: 2.16648  Sterimol/B3: 2.3386
  Sterimol/B4: 5.76673  Sterimol/L: 10.4612 
 
 Surface and Volume Properties
  Accessible surface: 339.475  Positive charged surface: 189.572  Negative charged surface: 149.903  Volume: 149.875
  Hydrophobic surface: 121.099  Hydrophilic surface: 218.376
 
 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


MMs01759383
IBS-ZINC00967449