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IBS-ZINC00225564

 MMsINC code: MMs01732892
Type: Neutral
Formula: C18H14N5+
SMILES:   [nH+]1c2cc(\N=C\c3cccnc3)ccc2[nH]c1-c1cccnc1
InChI:   InChI=1/C18H13N5/c1-3-13(10-19-7-1)11-21-15-5-6-16-17(9-15)23-18(22-16)14-4-2-8-20-12-14/h1-12H,(H,22,23)/p+1/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.345 g/mol  logS: -3.87431  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301367  Sterimol/B1: 2.42391  Sterimol/B2: 3.75319  Sterimol/B3: 4.42275
  Sterimol/B4: 4.98562  Sterimol/L: 19.8213 
 
 Surface and Volume Properties
  Accessible surface: 566.609  Positive charged surface: 403.116  Negative charged surface: 163.493  Volume: 292.875
  Hydrophobic surface: 450.571  Hydrophilic surface: 116.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01732893
IBS-ZINC00225564