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ALFAAESAR-ZINC00107947

 MMsINC code: MMs00019632
Type: Tautomer
Formula: C5H5BrN2
SMILES:   Brc1nccc(N)c1
InChI:   InChI=1/C5H5BrN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.013 g/mol  logS: -1.24927  SlogP: 1.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.916e-07  Sterimol/B1: 2.1645  Sterimol/B2: 2.1675  Sterimol/B3: 2.8629
  Sterimol/B4: 5.33134  Sterimol/L: 9.22868 
 
 Surface and Volume Properties
  Accessible surface: 296.244  Positive charged surface: 145.783  Negative charged surface: 150.46  Volume: 123.875
  Hydrophobic surface: 216.808  Hydrophilic surface: 79.436
 
 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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Parent related molecule:


MMs00019631
ALFAAESAR-ZINC00107947