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NCID-ZINC00330468

 MMsINC code: MMs02214039
Type: Neutral
Formula: C6H9N3S
SMILES:   S(C)c1nc(cc(n1)N)C
InChI:   InChI=1/C6H9N3S/c1-4-3-5(7)9-6(8-4)10-2/h3H,1-2H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.60728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.225 g/mol  logS: -2.25641  SlogP: 1.08912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281201  Sterimol/B1: 2.37586  Sterimol/B2: 2.51202  Sterimol/B3: 3.04748
  Sterimol/B4: 5.73073  Sterimol/L: 11.0035 
 
 Surface and Volume Properties
  Accessible surface: 347.848  Positive charged surface: 213.349  Negative charged surface: 134.499  Volume: 147.5
  Hydrophobic surface: 201.306  Hydrophilic surface: 146.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.