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ASINEX-ZINC00114758

 MMsINC code: MMs00077065
Type: Neutral
Formula: C11H11N3OS
SMILES:   S(Cc1ccccc1)C1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H11N3OS/c1-8-10(15)12-11(14-13-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=48.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.295 g/mol  logS: -3.75517  SlogP: 2.0479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579998  Sterimol/B1: 3.53977  Sterimol/B2: 3.6178  Sterimol/B3: 3.61955
  Sterimol/B4: 4.26417  Sterimol/L: 15.5019 
 
 Surface and Volume Properties
  Accessible surface: 449.839  Positive charged surface: 251.237  Negative charged surface: 198.602  Volume: 213.875
  Hydrophobic surface: 292.014  Hydrophilic surface: 157.825
 
 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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Ions/Tautomers related molecules: no related molecules available.