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CHEMBRIDGE-ZINC00752208

 MMsINC code: MMs00642749
Type: Neutral
Formula: C14H11Br2N2+
SMILES:   Brc1cc2n(c([nH+]c2cc1Br)C)-c1ccccc1
InChI:   InChI=1/C14H10Br2N2/c1-9-17-13-7-11(15)12(16)8-14(13)18(9)10-5-3-2-4-6-10/h2-8H,1H3/p+1

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Potential Energy
Epot(MMFF94)=52.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.064 g/mol  logS: -5.67113  SlogP: 4.27802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655316  Sterimol/B1: 2.30262  Sterimol/B2: 2.58104  Sterimol/B3: 3.37832
  Sterimol/B4: 8.82672  Sterimol/L: 14.2607 
 
 Surface and Volume Properties
  Accessible surface: 500.143  Positive charged surface: 211.469  Negative charged surface: 288.674  Volume: 273.375
  Hydrophobic surface: 451.841  Hydrophilic surface: 48.302
 
 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


MMs00642750
CHEMBRIDGE-ZINC00752208