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ALFAAESAR-ZINC00107947

 MMsINC code: MMs00019631
Type: Neutral
Formula: C5H6BrN2+
SMILES:   Brc1[nH+]ccc(N)c1
InChI:   InChI=1/C5H5BrN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.021 g/mol  logS: -1.22488  SlogP: 0.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60515e-08  Sterimol/B1: 2.1656  Sterimol/B2: 2.1664  Sterimol/B3: 2.6184
  Sterimol/B4: 5.7925  Sterimol/L: 8.91246 
 
 Surface and Volume Properties
  Accessible surface: 305.003  Positive charged surface: 167.524  Negative charged surface: 137.479  Volume: 127.875
  Hydrophobic surface: 190.465  Hydrophilic surface: 114.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00019632
ALFAAESAR-ZINC00107947