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IBS-ZINC00494713

 MMsINC code: MMs01739378
Type: Neutral
Formula: C13H14BrN2+
SMILES:   Brc1ccc(cc1)-c1n2CCCCc2[nH+]c1
InChI:   InChI=1/C13H13BrN2/c14-11-6-4-10(5-7-11)12-9-15-13-3-1-2-8-16(12)13/h4-7,9H,1-3,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.173 g/mol  logS: -3.76352  SlogP: 3.33437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923432  Sterimol/B1: 2.51526  Sterimol/B2: 3.64752  Sterimol/B3: 3.96892
  Sterimol/B4: 5.09681  Sterimol/L: 14.207 
 
 Surface and Volume Properties
  Accessible surface: 461.035  Positive charged surface: 289.523  Negative charged surface: 171.512  Volume: 238.25
  Hydrophobic surface: 395.27  Hydrophilic surface: 65.765
 
 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


MMs01739379
IBS-ZINC00494713