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IBS-ZINC00534357

 MMsINC code: MMs01748920
Type: Neutral
Formula: C15H16N7S+
SMILES:   S(C)c1nc(cc(n1)NN)C(C#N)c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C15H15N7S/c1-22-12-6-4-3-5-10(12)18-14(22)9(8-16)11-7-13(21-17)20-15(19-11)23-2/h3-7,9H,17H2,1-2H3,(H,19,20,21)/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.408 g/mol  logS: -4.25187  SlogP: 1.80458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122101  Sterimol/B1: 2.47268  Sterimol/B2: 4.42783  Sterimol/B3: 4.71166
  Sterimol/B4: 6.79254  Sterimol/L: 15.4082 
 
 Surface and Volume Properties
  Accessible surface: 565.242  Positive charged surface: 339.026  Negative charged surface: 226.216  Volume: 304.375
  Hydrophobic surface: 291.512  Hydrophilic surface: 273.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01748921
IBS-ZINC00534357