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CHEMBRIDGE-ZINC00534002

 MMsINC code: MMs00631446
Type: Tautomer
Formula: C11H16N6S
SMILES:   S=C(NC)N1CCN=C1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C11H16N6S/c1-7-6-8(2)15-9(14-7)16-10-13-4-5-17(10)11(18)12-3/h6H,4-5H2,1-3H3,(H,12,18)(H,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.357 g/mol  logS: -3.16068  SlogP: 0.68124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198422  Sterimol/B1: 2.50758  Sterimol/B2: 2.52867  Sterimol/B3: 2.67106
  Sterimol/B4: 7.30072  Sterimol/L: 14.3078 
 
 Surface and Volume Properties
  Accessible surface: 499.597  Positive charged surface: 372.131  Negative charged surface: 127.466  Volume: 249.625
  Hydrophobic surface: 386.234  Hydrophilic surface: 113.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00631445
CHEMBRIDGE-ZINC00534002