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ASINEX-ZINC00812142

 MMsINC code: MMs00175916
Type: Neutral
Formula: C10H15N5S
SMILES:   S(CC)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C10H15N5S/c1-4-7-6(3)12-9(11)13-8(7)15-10(14-15)16-5-2/h4-5H2,1-3H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -3.73738  SlogP: 1.77369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351873  Sterimol/B1: 2.07866  Sterimol/B2: 2.56135  Sterimol/B3: 3.78675
  Sterimol/B4: 8.16028  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 473.773  Positive charged surface: 315.361  Negative charged surface: 158.412  Volume: 229.75
  Hydrophobic surface: 250.692  Hydrophilic surface: 223.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.