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PUBCHEM-ZINC05133811

 MMsINC code: MMs03208737
Type: Neutral
Formula: C10H14N6S
SMILES:   Sc1[nH]c2nc(nc(N)c2n1)N1CCCCC1
InChI:   InChI=1/C10H14N6S/c11-7-6-8(15-10(17)12-6)14-9(13-7)16-4-2-1-3-5-16/h1-5H2,(H4,11,12,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.33 g/mol  logS: -4.4071  SlogP: 1.2141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433338  Sterimol/B1: 2.58552  Sterimol/B2: 3.45117  Sterimol/B3: 3.5183
  Sterimol/B4: 5.19662  Sterimol/L: 14.859 
 
 Surface and Volume Properties
  Accessible surface: 461.816  Positive charged surface: 340.293  Negative charged surface: 121.523  Volume: 223.375
  Hydrophobic surface: 236.533  Hydrophilic surface: 225.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.