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ASINEX-ZINC05007350

 MMsINC code: MMs00434679
Type: Neutral
Formula: C16H11N3S
SMILES:   S(CC#N)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C16H11N3S/c17-10-11-20-16-13-8-4-5-9-14(13)18-15(19-16)12-6-2-1-3-7-12/h1-9H,11H2

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Potential Energy
Epot(MMFF94)=49.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.351 g/mol  logS: -6.53011  SlogP: 3.91248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539056  Sterimol/B1: 2.37402  Sterimol/B2: 2.37608  Sterimol/B3: 4.18184
  Sterimol/B4: 8.93284  Sterimol/L: 14.1915 
 
 Surface and Volume Properties
  Accessible surface: 504.059  Positive charged surface: 245.5  Negative charged surface: 247.489  Volume: 266.375
  Hydrophobic surface: 357.87  Hydrophilic surface: 146.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.