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ASINEX-ZINC00273334

 MMsINC code: MMs00105220
Type: Tautomer
Formula: C9H10N2S
SMILES:   Sc1nc2cc(ccc2n1C)C
InChI:   InChI=1/C9H10N2S/c1-6-3-4-8-7(5-6)10-9(12)11(8)2/h3-5H,1-2H3,(H,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -3.79223  SlogP: 2.52962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285945  Sterimol/B1: 2.51857  Sterimol/B2: 2.62992  Sterimol/B3: 3.84632
  Sterimol/B4: 4.12553  Sterimol/L: 11.6331 
 
 Surface and Volume Properties
  Accessible surface: 376.706  Positive charged surface: 220.601  Negative charged surface: 156.105  Volume: 173.5
  Hydrophobic surface: 286.795  Hydrophilic surface: 89.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00105219
ASINEX-ZINC00273334