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CHEMDIV-ZINC03896534

 MMsINC code: MMs00917998
Type: Neutral
Formula: C19H19N4S+
SMILES:   s1c(ccc1C)-c1[nH+]c2n(C=CN=C2)c1Nc1c(cccc1C)C
InChI:   InChI=1/C19H18N4S/c1-12-5-4-6-13(2)17(12)22-19-18(15-8-7-14(3)24-15)21-16-11-20-9-10-23(16)19/h4-11,22H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.56322  SlogP: 4.56026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178773  Sterimol/B1: 2.12903  Sterimol/B2: 2.21136  Sterimol/B3: 6.84189
  Sterimol/B4: 9.0335  Sterimol/L: 14.446 
 
 Surface and Volume Properties
  Accessible surface: 575.921  Positive charged surface: 373.948  Negative charged surface: 201.972  Volume: 330.125
  Hydrophobic surface: 488.392  Hydrophilic surface: 87.529
 
 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


MMs00917999
CHEMDIV-ZINC03896534