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ASINEX-ZINC00275792

 MMsINC code: MMs00105953
Type: Neutral
Formula: C17H16BrN2+
SMILES:   BrC(Cn1c2c([nH+]c1Cc1ccccc1)cccc2)=C
InChI:   InChI=1/C17H15BrN2/c1-13(18)12-20-16-10-6-5-9-15(16)19-17(20)11-14-7-3-2-4-8-14/h2-10H,1,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.233 g/mol  logS: -4.96426  SlogP: 4.33007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110841  Sterimol/B1: 2.2248  Sterimol/B2: 3.49376  Sterimol/B3: 4.3414
  Sterimol/B4: 8.47763  Sterimol/L: 13.6389 
 
 Surface and Volume Properties
  Accessible surface: 525.062  Positive charged surface: 278.67  Negative charged surface: 246.392  Volume: 293.375
  Hydrophobic surface: 463.947  Hydrophilic surface: 61.115
 
 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


MMs00105954
ASINEX-ZINC00275792