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IBS-ZINC04815983

 MMsINC code: MMs01898131
Type: Neutral
Formula: C17H19N4+
SMILES:   [nH+]1c2c(n(CC)c1N=Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-4-21-16-8-6-5-7-15(16)18-17(21)20-19-14-10-9-12(2)11-13(14)3/h5-11H,4H2,1-3H3/p+1/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -5.13034  SlogP: 4.77394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738446  Sterimol/B1: 2.41942  Sterimol/B2: 3.50748  Sterimol/B3: 3.7838
  Sterimol/B4: 7.4567  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 554.251  Positive charged surface: 357.386  Negative charged surface: 196.865  Volume: 291.375
  Hydrophobic surface: 483.749  Hydrophilic surface: 70.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01898132
IBS-ZINC04815983