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PUBCHEM-ZINC06694156

 MMsINC code: MMs03842114
Type: Neutral
Formula: C9H10N4O2S
SMILES:   S(C)c1[nH]c2NC(=NC(=O)c2c1C(=O)N)C
InChI:   InChI=1/C9H10N4O2S/c1-3-11-7-5(8(15)12-3)4(6(10)14)9(13-7)16-2/h1-2H3,(H2,10,14)(H2,11,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.271 g/mol  logS: -2.53807  SlogP: 0.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475901  Sterimol/B1: 2.74059  Sterimol/B2: 3.40089  Sterimol/B3: 3.90019
  Sterimol/B4: 5.63795  Sterimol/L: 12.1589 
 
 Surface and Volume Properties
  Accessible surface: 425.137  Positive charged surface: 227.515  Negative charged surface: 197.623  Volume: 202.375
  Hydrophobic surface: 191.179  Hydrophilic surface: 233.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.