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ASINEX-ZINC00362036

 MMsINC code: MMs00124362
Type: Neutral
Formula: C14H13BrN3+
SMILES:   Brc1ccc(NCn2c3c([nH+]c2)cccc3)cc1
InChI:   InChI=1/C14H12BrN3/c15-11-5-7-12(8-6-11)16-9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10,16H,9H2/p+1

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Potential Energy
Epot(MMFF94)=25.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.183 g/mol  logS: -4.06089  SlogP: 3.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087659  Sterimol/B1: 3.22397  Sterimol/B2: 3.50515  Sterimol/B3: 3.64194
  Sterimol/B4: 5.84492  Sterimol/L: 16.1777 
 
 Surface and Volume Properties
  Accessible surface: 502.389  Positive charged surface: 275.103  Negative charged surface: 227.286  Volume: 260.5
  Hydrophobic surface: 421.116  Hydrophilic surface: 81.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00124363
ASINEX-ZINC00362036