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ENAMINE-ZINC03236880

 MMsINC code: MMs01322438
Type: Neutral
Formula: C11H9N3OS
SMILES:   s1c2c(nc1C=1C(=O)CNC=1N)cccc2
InChI:   InChI=1/C11H9N3OS/c12-10-9(7(15)5-13-10)11-14-6-3-1-2-4-8(6)16-11/h1-4,13H,5,12H2

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Potential Energy
Epot(MMFF94)=52.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.279 g/mol  logS: -2.45078  SlogP: 1.0959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00586252  Sterimol/B1: 2.37879  Sterimol/B2: 2.38031  Sterimol/B3: 3.43261
  Sterimol/B4: 4.96393  Sterimol/L: 13.036 
 
 Surface and Volume Properties
  Accessible surface: 418.233  Positive charged surface: 256.448  Negative charged surface: 161.786  Volume: 202.75
  Hydrophobic surface: 249.801  Hydrophilic surface: 168.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.