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CHEMBRIDGE-ZINC03876539

 MMsINC code: MMs00755286
Type: Neutral
Formula: C17H19N4+
SMILES:   [nH+]1c2c(n(C)c1N=Nc1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-11-9-12(2)16(13(3)10-11)19-20-17-18-14-7-5-6-8-15(14)21(17)4/h5-10H,1-4H3/p+1/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.9636  SlogP: 4.69226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113641  Sterimol/B1: 4.12977  Sterimol/B2: 4.72412  Sterimol/B3: 4.83021
  Sterimol/B4: 4.87861  Sterimol/L: 16.6929 
 
 Surface and Volume Properties
  Accessible surface: 552.658  Positive charged surface: 369.842  Negative charged surface: 182.816  Volume: 294.125
  Hydrophobic surface: 489.977  Hydrophilic surface: 62.681
 
 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


MMs00755287
CHEMBRIDGE-ZINC03876539