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PUBCHEM-ZINC02173195

 MMsINC code: MMs02881007
Type: Neutral
Formula: C6H2Br5N
SMILES:   Brc1c(N)c(Br)c(Br)c(Br)c1Br
InChI:   InChI=1/C6H2Br5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2

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Potential Energy
Epot(MMFF94)=57.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.609 g/mol  logS: -6.55771  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.33552e-06  Sterimol/B1: 2.16737  Sterimol/B2: 2.17123  Sterimol/B3: 5.00756
  Sterimol/B4: 5.00777  Sterimol/L: 10.1693 
 
 Surface and Volume Properties
  Accessible surface: 415.29  Positive charged surface: 58.4881  Negative charged surface: 356.802  Volume: 227.75
  Hydrophobic surface: 377.488  Hydrophilic surface: 37.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.