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IBS-ZINC00191109

 MMsINC code: MMs01731897
Type: Neutral
Formula: C16H16N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1C)-c1cc2[nH+]c([nH]c2cc1)C
InChI:   InChI=1/C16H14N4/c1-9-17-13-5-3-11(7-15(13)19-9)12-4-6-14-16(8-12)20-10(2)18-14/h3-8H,1-2H3,(H,17,19)(H,18,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.58646  SlogP: 2.56124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435091  Sterimol/B1: 2.47845  Sterimol/B2: 3.64109  Sterimol/B3: 3.96088
  Sterimol/B4: 4.61668  Sterimol/L: 17.4805 
 
 Surface and Volume Properties
  Accessible surface: 520.181  Positive charged surface: 367.096  Negative charged surface: 150.27  Volume: 264
  Hydrophobic surface: 363.661  Hydrophilic surface: 156.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs01731898
IBS-ZINC00191109