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AURORAFEINCHEMIE-ZINC05286146

 MMsINC code: MMs00473500
Type: Tautomer
Formula: C7H4Br2N2
SMILES:   Brc1cc2nc[nH]c2cc1Br
InChI:   InChI=1/C7H4Br2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.931 g/mol  logS: -3.98536  SlogP: 3.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35334e-07  Sterimol/B1: 2.16579  Sterimol/B2: 2.1669  Sterimol/B3: 2.71574
  Sterimol/B4: 5.32715  Sterimol/L: 10.9729 
 
 Surface and Volume Properties
  Accessible surface: 357.497  Positive charged surface: 138.159  Negative charged surface: 219.338  Volume: 170.25
  Hydrophobic surface: 302.649  Hydrophilic surface: 54.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00473499
AURORAFEINCHEMIE-ZINC05286146