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PUBCHEM-ZINC00435194

 MMsINC code: MMs02683236
Type: Neutral
Formula: C15H14BrN2O+
SMILES:   Brc1cc(-c2[n+](c3c(n2C)cccc3)C)c(O)cc1
InChI:   InChI=1/C15H13BrN2O/c1-17-12-5-3-4-6-13(12)18(2)15(17)11-9-10(16)7-8-14(11)19/h3-9H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.194 g/mol  logS: -4.98231  SlogP: 3.8563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904325  Sterimol/B1: 2.0248  Sterimol/B2: 3.19099  Sterimol/B3: 4.58911
  Sterimol/B4: 6.90065  Sterimol/L: 13.7155 
 
 Surface and Volume Properties
  Accessible surface: 493  Positive charged surface: 284.848  Negative charged surface: 208.152  Volume: 270.125
  Hydrophobic surface: 404.565  Hydrophilic surface: 88.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.