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CHEMBRIDGE-ZINC00383152

 MMsINC code: MMs00611729
Type: Tautomer
Formula: C10H10N6S
SMILES:   Sc1nnc(n1N)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C10H10N6S/c11-16-9(13-14-10(16)17)5-15-6-12-7-3-1-2-4-8(7)15/h1-4,6H,5,11H2,(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.298 g/mol  logS: -3.49646  SlogP: 0.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112546  Sterimol/B1: 2.97733  Sterimol/B2: 3.37231  Sterimol/B3: 3.86212
  Sterimol/B4: 6.35498  Sterimol/L: 12.4099 
 
 Surface and Volume Properties
  Accessible surface: 432.986  Positive charged surface: 234.945  Negative charged surface: 198.041  Volume: 215.875
  Hydrophobic surface: 244.919  Hydrophilic surface: 188.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00611728
CHEMBRIDGE-ZINC00383152