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NANOSIN-ZINC01509240

 MMsINC code: MMs02196185
Type: Neutral
Formula: C13H14BrN2+
SMILES:   Brc1cc(ccc1)-c1n2CCCCc2[nH+]c1
InChI:   InChI=1/C13H13BrN2/c14-11-5-3-4-10(8-11)12-9-15-13-6-1-2-7-16(12)13/h3-5,8-9H,1-2,6-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9584 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: 0.101475  Sterimol/B1: 2.25928  Sterimol/B2: 2.84934  Sterimol/B3: 5.09317
  Sterimol/B4: 5.78674  Sterimol/L: 13.3218 
 
 Surface and Volume Properties
  Accessible surface: 461.79  Positive charged surface: 289.204  Negative charged surface: 172.586  Volume: 236.75
  Hydrophobic surface: 397.002  Hydrophilic surface: 64.788
 
 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


MMs02196186
NANOSIN-ZINC01509240