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MAYBRIDGE-ZINC04344783

 MMsINC code: MMs02169956
Type: Neutral
Formula: C10H14N6S
SMILES:   S(C)C=1N=C(n2nc(cc2N=1)C)\N=C\N(C)C
InChI:   InChI=1/C10H14N6S/c1-7-5-8-12-10(17-4)13-9(16(8)14-7)11-6-15(2)3/h5-6H,1-4H3/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.33 g/mol  logS: -2.64353  SlogP: 1.34962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019136  Sterimol/B1: 2.14005  Sterimol/B2: 2.37562  Sterimol/B3: 2.51284
  Sterimol/B4: 10.1016  Sterimol/L: 12.5371 
 
 Surface and Volume Properties
  Accessible surface: 497.171  Positive charged surface: 346.533  Negative charged surface: 150.638  Volume: 234.375
  Hydrophobic surface: 385.203  Hydrophilic surface: 111.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.