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IBS-ZINC05462151

 MMsINC code: MMs01950864
Type: Neutral
Formula: C20H21N6+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1c(n(nc1C)Cc1ccccc1)C)cccc2
InChI:   InChI=1/C20H20N6/c1-14-17(15(2)26(25-14)13-16-8-4-3-5-9-16)12-21-24-20-22-18-10-6-7-11-19(18)23-20/h3-12H,13H2,1-2H3,(H2,22,23,24)/p+1/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.43 g/mol  logS: -4.72869  SlogP: 3.55604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608979  Sterimol/B1: 2.49766  Sterimol/B2: 2.56704  Sterimol/B3: 5.83403
  Sterimol/B4: 6.42228  Sterimol/L: 19.455 
 
 Surface and Volume Properties
  Accessible surface: 636.013  Positive charged surface: 415.525  Negative charged surface: 220.488  Volume: 346.25
  Hydrophobic surface: 501.142  Hydrophilic surface: 134.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01950865
IBS-ZINC05462151