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APOLLO-ZINC00157757

 MMsINC code: MMs00044586
Type: Neutral
Formula: C9H8BrN2+
SMILES:   Brc1[nH+]c(N)cc2c1cccc2
InChI:   InChI=1/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.081 g/mol  logS: -3.41402  SlogP: 1.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.57573e-08  Sterimol/B1: 2.1657  Sterimol/B2: 2.1663  Sterimol/B3: 3.02814
  Sterimol/B4: 6.72562  Sterimol/L: 10.9501 
 
 Surface and Volume Properties
  Accessible surface: 365.481  Positive charged surface: 171.16  Negative charged surface: 183.25  Volume: 177.75
  Hydrophobic surface: 270.567  Hydrophilic surface: 94.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00044587
APOLLO-ZINC00157757