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MAYBRIDGE-ZINC01438950

 MMsINC code: MMs02157858
Type: Tautomer
Formula: C8H7BrN2
SMILES:   Brc1cc(c2nc[nH]c2c1)C
InChI:   InChI=1/C8H7BrN2/c1-5-2-6(9)3-7-8(5)11-4-10-7/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.062 g/mol  logS: -3.05544  SlogP: 2.63382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022522  Sterimol/B1: 2.17437  Sterimol/B2: 2.31009  Sterimol/B3: 2.51215
  Sterimol/B4: 7.47657  Sterimol/L: 9.09859 
 
 Surface and Volume Properties
  Accessible surface: 351.972  Positive charged surface: 182.623  Negative charged surface: 169.349  Volume: 162.5
  Hydrophobic surface: 305.056  Hydrophilic surface: 46.916
 
 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:


MMs02157857
MAYBRIDGE-ZINC01438950