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CHEMDIV-ZINC00572624

 MMsINC code: MMs00855529
Type: Neutral
Formula: C14H12BrN2+
SMILES:   Brc1cc(ccc1)-c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C14H11BrN2/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.168 g/mol  logS: -5.45025  SlogP: 3.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664997  Sterimol/B1: 2.07691  Sterimol/B2: 2.29178  Sterimol/B3: 4.8061
  Sterimol/B4: 6.38721  Sterimol/L: 13.7576 
 
 Surface and Volume Properties
  Accessible surface: 470.479  Positive charged surface: 251.792  Negative charged surface: 218.686  Volume: 246.125
  Hydrophobic surface: 409.749  Hydrophilic surface: 60.73
 
 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


MMs00855530
CHEMDIV-ZINC00572624