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IBS-ZINC00526887

 MMsINC code: MMs01746657
Type: Neutral
Formula: C18H17N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1CC=C)-c1ncccc1
InChI:   InChI=1/C18H16N6S/c1-2-11-24-17(15-9-5-6-10-19-15)22-23-18(24)25-12-16-20-13-7-3-4-8-14(13)21-16/h2-10H,1,11-12H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.442 g/mol  logS: -5.38811  SlogP: 3.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434601  Sterimol/B1: 2.22957  Sterimol/B2: 3.53409  Sterimol/B3: 4.05477
  Sterimol/B4: 7.13178  Sterimol/L: 19.7603 
 
 Surface and Volume Properties
  Accessible surface: 620.156  Positive charged surface: 376.819  Negative charged surface: 243.338  Volume: 331.375
  Hydrophobic surface: 418.599  Hydrophilic surface: 201.557
 
 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


MMs01746658
IBS-ZINC00526887