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ASINEX-ZINC03877871

 MMsINC code: MMs00291159
Type: Neutral
Formula: C17H16N5S+
SMILES:   s1cc(nc1Nc1ccc(N)cc1)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C17H15N5S/c1-11-16(22-9-3-2-4-15(22)19-11)14-10-23-17(21-14)20-13-7-5-12(18)6-8-13/h2-10H,18H2,1H3,(H,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.08127  SlogP: 3.55742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428109  Sterimol/B1: 2.30896  Sterimol/B2: 3.05706  Sterimol/B3: 4.34147
  Sterimol/B4: 7.71527  Sterimol/L: 18.2499 
 
 Surface and Volume Properties
  Accessible surface: 573.219  Positive charged surface: 367.451  Negative charged surface: 205.768  Volume: 306.375
  Hydrophobic surface: 418.423  Hydrophilic surface: 154.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00291160
ASINEX-ZINC03877871