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APOLLO-ZINC00331606

 MMsINC code: MMs00048695
Type: Neutral
Formula: C7H8BrN
SMILES:   Brc1ccc(nc1C)C
InChI:   InChI=1/C7H8BrN/c1-5-3-4-7(8)6(2)9-5/h3-4H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.052 g/mol  logS: -1.84391  SlogP: 2.46094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414489  Sterimol/B1: 2.51205  Sterimol/B2: 2.51259  Sterimol/B3: 2.69681
  Sterimol/B4: 5.29617  Sterimol/L: 9.84151 
 
 Surface and Volume Properties
  Accessible surface: 333.684  Positive charged surface: 161.687  Negative charged surface: 171.997  Volume: 148.75
  Hydrophobic surface: 324.535  Hydrophilic surface: 9.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.