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IFLAB-ZINC00564614

 MMsINC code: MMs01979143
Type: Neutral
Formula: C17H19N5S+2
SMILES:   S(Cc1[nH+]c2n(c1)C(=CC(=N2)C)C)c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C17H17N5S/c1-10-4-5-14-15(6-10)21-17(20-14)23-9-13-8-22-12(3)7-11(2)18-16(22)19-13/h4-8H,9H2,1-3H3,(H,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.92238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -6.06422  SlogP: 3.43152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118165  Sterimol/B1: 2.28598  Sterimol/B2: 3.67182  Sterimol/B3: 3.83315
  Sterimol/B4: 5.42616  Sterimol/L: 19.4378 
 
 Surface and Volume Properties
  Accessible surface: 607.789  Positive charged surface: 417.18  Negative charged surface: 190.609  Volume: 313.125
  Hydrophobic surface: 417.883  Hydrophilic surface: 189.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01979144
IFLAB-ZINC00564614