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ENAMINE-ZINC00572631

 MMsINC code: MMs01233462
Type: Neutral
Formula: C16H14BrN2+
SMILES:   Brc1cc(ccc1)-c1[nH+]c2c(n1CC=C)cccc2
InChI:   InChI=1/C16H13BrN2/c1-2-10-19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)11-12/h2-9,11H,1,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.206 g/mol  logS: -5.94648  SlogP: 4.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958997  Sterimol/B1: 2.19878  Sterimol/B2: 3.29909  Sterimol/B3: 4.20686
  Sterimol/B4: 8.57107  Sterimol/L: 13.8296 
 
 Surface and Volume Properties
  Accessible surface: 515.876  Positive charged surface: 259.027  Negative charged surface: 256.848  Volume: 277.5
  Hydrophobic surface: 426.559  Hydrophilic surface: 89.317
 
 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


MMs01233463
ENAMINE-ZINC00572631