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ASINEX-ZINC04931971

 MMsINC code: MMs00405066
Type: Neutral
Formula: C13H11N3OS
SMILES:   s1c2ncnc(Nc3ccc(O)cc3)c2cc1C
InChI:   InChI=1/C13H11N3OS/c1-8-6-11-12(14-7-15-13(11)18-8)16-9-2-4-10(17)5-3-9/h2-7,17H,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=56.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -4.43569  SlogP: 3.44892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025971  Sterimol/B1: 2.36872  Sterimol/B2: 2.56128  Sterimol/B3: 2.97037
  Sterimol/B4: 6.57705  Sterimol/L: 15.0769 
 
 Surface and Volume Properties
  Accessible surface: 470.359  Positive charged surface: 267.79  Negative charged surface: 196.755  Volume: 232.125
  Hydrophobic surface: 338.926  Hydrophilic surface: 131.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.