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PUBCHEM-ZINC06487680

 MMsINC code: MMs03762524
Type: Neutral
Formula: C6H9N3OS
SMILES:   s1cc(nc1C(N)C)C(=O)N
InChI:   InChI=1/C6H9N3OS/c1-3(7)6-9-4(2-11-6)5(8)10/h2-3H,7H2,1H3,(H2,8,10)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.224 g/mol  logS: -0.4835  SlogP: 0.3572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120558  Sterimol/B1: 2.15012  Sterimol/B2: 2.79721  Sterimol/B3: 4.44834
  Sterimol/B4: 4.65828  Sterimol/L: 10.7459 
 
 Surface and Volume Properties
  Accessible surface: 355.3  Positive charged surface: 216.466  Negative charged surface: 138.834  Volume: 151
  Hydrophobic surface: 157.809  Hydrophilic surface: 197.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.