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ENAMINE-ZINC01649160

 MMsINC code: MMs01243146
Type: Neutral
Formula: C5H5N5S
SMILES:   S=C(n1ncc(C#N)c1N)N
InChI:   InChI=1/C5H5N5S/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7H2,(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.196 g/mol  logS: -1.48591  SlogP: -0.571316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000860296  Sterimol/B1: 2.22916  Sterimol/B2: 2.42739  Sterimol/B3: 2.43684
  Sterimol/B4: 6.07373  Sterimol/L: 11.1778 
 
 Surface and Volume Properties
  Accessible surface: 326.23  Positive charged surface: 173.59  Negative charged surface: 152.64  Volume: 139.5
  Hydrophobic surface: 65.6698  Hydrophilic surface: 260.5602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.