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ASINEX-ZINC04511491

 MMsINC code: MMs00346094
Type: Neutral
Formula: C12H12N6OS
SMILES:   s1c2CCCCc2c2c1N=CN(Cc1[nH]nnn1)C2=O
InChI:   InChI=1/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.335 g/mol  logS: -2.58586  SlogP: 1.72214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720176  Sterimol/B1: 2.7595  Sterimol/B2: 3.07673  Sterimol/B3: 3.85241
  Sterimol/B4: 6.06741  Sterimol/L: 13.8383 
 
 Surface and Volume Properties
  Accessible surface: 465.406  Positive charged surface: 276.119  Negative charged surface: 155.294  Volume: 243.125
  Hydrophobic surface: 324.185  Hydrophilic surface: 141.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.