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PUBCHEM-ZINC05635745

 MMsINC code: MMs03331246
Type: Neutral
Formula: C5H4Br2N2
SMILES:   Brc1ccc(Br)nc1N
InChI:   InChI=1/C5H4Br2N2/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.909 g/mol  logS: -2.65092  SlogP: 2.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.41889e-07  Sterimol/B1: 2.16505  Sterimol/B2: 2.16787  Sterimol/B3: 3.08396
  Sterimol/B4: 5.83552  Sterimol/L: 9.06729 
 
 Surface and Volume Properties
  Accessible surface: 333.21  Positive charged surface: 100.699  Negative charged surface: 232.511  Volume: 148.75
  Hydrophobic surface: 253.123  Hydrophilic surface: 80.087
 
 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: no related molecules available.