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ALFAAESAR-ZINC00160643

 MMsINC code: MMs00020430
Type: Tautomer
Formula: C6H7Br2N2+
SMILES:   Brc1cc(Br)c([nH+]c1C)N
InChI:   InChI=1/C6H6Br2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.944 g/mol  logS: -2.62866  SlogP: 1.91632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222494  Sterimol/B1: 2.37797  Sterimol/B2: 2.37932  Sterimol/B3: 2.80117
  Sterimol/B4: 5.42856  Sterimol/L: 9.93806 
 
 Surface and Volume Properties
  Accessible surface: 360.719  Positive charged surface: 147.515  Negative charged surface: 213.204  Volume: 170.875
  Hydrophobic surface: 272.334  Hydrophilic surface: 88.385
 
 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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Parent related molecule:


MMs00020429
ALFAAESAR-ZINC00160643