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IBS-ZINC05207312

 MMsINC code: MMs01930425
Type: Neutral
Formula: C23H18N7+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(Cc3cccnc3)c1N)cccc4)cccc2
InChI:   InChI=1/C23H17N7/c24-21-19(22-27-16-8-2-3-9-17(16)28-22)20-23(29-18-10-4-1-7-15(18)26-20)30(21)13-14-6-5-11-25-12-14/h1-12H,13,24H2,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.446 g/mol  logS: -6.16928  SlogP: 3.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865479  Sterimol/B1: 3.67988  Sterimol/B2: 4.52145  Sterimol/B3: 6.19695
  Sterimol/B4: 8.13731  Sterimol/L: 15.375 
 
 Surface and Volume Properties
  Accessible surface: 642.902  Positive charged surface: 417.09  Negative charged surface: 225.813  Volume: 370
  Hydrophobic surface: 500.071  Hydrophilic surface: 142.831
 
 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


MMs01930426
IBS-ZINC05207312