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CHEMBRIDGE-ZINC04844946

 MMsINC code: MMs00801266
Type: Neutral
Formula: C23H19N6+
SMILES:   [nH+]1c2c([nH]c1/C(=N/N=C/c1c3c([nH]c1)cccc3)/Nc1ccccc1)cccc
2
InChI:   InChI=1/C23H18N6/c1-2-8-17(9-3-1)26-23(22-27-20-12-6-7-13-21(20)28-22)29-25-15-16-14-24-19-11-5-4-10-18(16)19/h1-15,24H,(H,26,29)(H,27,28)/p+1/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.447 g/mol  logS: -5.97381  SlogP: 4.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420369  Sterimol/B1: 2.8651  Sterimol/B2: 3.62802  Sterimol/B3: 4.29076
  Sterimol/B4: 9.65958  Sterimol/L: 16.9982 
 
 Surface and Volume Properties
  Accessible surface: 653.636  Positive charged surface: 389.845  Negative charged surface: 258.743  Volume: 373.75
  Hydrophobic surface: 516.245  Hydrophilic surface: 137.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00801267
CHEMBRIDGE-ZINC04844946