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IBS-ZINC01246153

 MMsINC code: MMs01763664
Type: Neutral
Formula: C18H14N5+
SMILES:   [nH+]1c2n(N=C3c4c(N(C3=N2)C)cccc4)cc1-c1ccccc1
InChI:   InChI=1/C18H13N5/c1-22-15-10-6-5-9-13(15)16-17(22)20-18-19-14(11-23(18)21-16)12-7-3-2-4-8-12/h2-11H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.345 g/mol  logS: -5.67965  SlogP: 2.715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791423  Sterimol/B1: 2.1616  Sterimol/B2: 2.39098  Sterimol/B3: 2.80608
  Sterimol/B4: 7.30843  Sterimol/L: 17.8739 
 
 Surface and Volume Properties
  Accessible surface: 538.073  Positive charged surface: 352.005  Negative charged surface: 186.068  Volume: 286.25
  Hydrophobic surface: 435.352  Hydrophilic surface: 102.721
 
 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


MMs01763665
IBS-ZINC01246153