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NCID-ZINC01682093

 MMsINC code: MMs02315932
Type: Neutral
Formula: C11H15N5OS
SMILES:   S(CC(=O)N(CC)CC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H15N5OS/c1-3-16(4-2)8(17)5-18-11-9-10(13-6-12-9)14-7-15-11/h6-7H,3-5H2,1-2H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -3.5256  SlogP: 1.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423671  Sterimol/B1: 2.22562  Sterimol/B2: 2.27393  Sterimol/B3: 3.84601
  Sterimol/B4: 6.26878  Sterimol/L: 15.0799 
 
 Surface and Volume Properties
  Accessible surface: 491.06  Positive charged surface: 359.018  Negative charged surface: 132.042  Volume: 244.5
  Hydrophobic surface: 273.779  Hydrophilic surface: 217.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.