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CHEMDIV-ZINC03896532

 MMsINC code: MMs00917994
Type: Neutral
Formula: C18H17N4S+
SMILES:   s1cc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C18H16N4S/c1-12-4-3-5-13(2)16(12)21-18-17(14-6-9-23-11-14)20-15-10-19-7-8-22(15)18/h3-11,21H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -4.28103  SlogP: 4.25184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252761  Sterimol/B1: 2.14664  Sterimol/B2: 3.48882  Sterimol/B3: 6.79379
  Sterimol/B4: 8.18825  Sterimol/L: 13.9012 
 
 Surface and Volume Properties
  Accessible surface: 537.958  Positive charged surface: 324.505  Negative charged surface: 213.454  Volume: 312.125
  Hydrophobic surface: 451.121  Hydrophilic surface: 86.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00917995
CHEMDIV-ZINC03896532