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ALFAAESAR-ZINC00160643

 MMsINC code: MMs00020429
Type: Neutral
Formula: C6H6Br2N2
SMILES:   Brc1cc(Br)c(nc1C)N
InChI:   InChI=1/C6H6Br2N2/c1-3-4(7)2-5(8)6(9)10-3/h2H,1H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.936 g/mol  logS: -2.65305  SlogP: 2.49722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220534  Sterimol/B1: 2.1666  Sterimol/B2: 2.51203  Sterimol/B3: 2.70634
  Sterimol/B4: 5.26221  Sterimol/L: 9.9988 
 
 Surface and Volume Properties
  Accessible surface: 357.414  Positive charged surface: 133.443  Negative charged surface: 223.971  Volume: 167.125
  Hydrophobic surface: 281.306  Hydrophilic surface: 76.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00020430
ALFAAESAR-ZINC00160643