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CHEMBRIDGE-ZINC05010127

 MMsINC code: MMs00825983
Type: Neutral
Formula: C16H18BrN4+
SMILES:   Brc1ccccc1\C=N/N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C16H17BrN4/c17-15-6-2-1-5-14(15)13-19-21-11-9-20(10-12-21)16-7-3-4-8-18-16/h1-8,13H,9-12H2/p+1/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.252 g/mol  logS: -3.24834  SlogP: 2.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834736  Sterimol/B1: 2.49759  Sterimol/B2: 3.88103  Sterimol/B3: 4.43694
  Sterimol/B4: 6.52836  Sterimol/L: 16.3368 
 
 Surface and Volume Properties
  Accessible surface: 548.695  Positive charged surface: 352.248  Negative charged surface: 196.447  Volume: 306
  Hydrophobic surface: 477.672  Hydrophilic surface: 71.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00825984
CHEMBRIDGE-ZINC05010127