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IBS-ZINC04811413

 MMsINC code: MMs01895059
Type: Neutral
Formula: C23H19N6+
SMILES:   [nH+]1c2c([nH]c1\C=N\Nc1nc(c3cc(ccc3n1)C)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N6/c1-15-11-12-18-17(13-15)22(16-7-3-2-4-8-16)28-23(27-18)29-24-14-21-25-19-9-5-6-10-20(19)26-21/h2-14H,1H3,(H,25,26)(H,27,28,29)/p+1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.447 g/mol  logS: -7.45442  SlogP: 4.34662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168629  Sterimol/B1: 2.46955  Sterimol/B2: 3.20942  Sterimol/B3: 3.65698
  Sterimol/B4: 9.1652  Sterimol/L: 19.725 
 
 Surface and Volume Properties
  Accessible surface: 695.211  Positive charged surface: 434.195  Negative charged surface: 255.516  Volume: 369.125
  Hydrophobic surface: 533.189  Hydrophilic surface: 162.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01895060
IBS-ZINC04811413