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IBS-ZINC04812850

 MMsINC code: MMs01896365
Type: Neutral
Formula: C19H13N5S
SMILES:   s1cc(nc1/C(=C\Nc1cc2[nH]ncc2cc1)/C#N)-c1ccccc1
InChI:   InChI=1/C19H13N5S/c20-9-15(10-21-16-7-6-14-11-22-24-17(14)8-16)19-23-18(12-25-19)13-4-2-1-3-5-13/h1-8,10-12,21H,(H,22,24)/b15-10+

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Potential Energy
Epot(MMFF94)=100.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.414 g/mol  logS: -4.98812  SlogP: 4.66298  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5879e-07  Sterimol/B1: 2.18161  Sterimol/B2: 2.18839  Sterimol/B3: 4.66607
  Sterimol/B4: 4.81324  Sterimol/L: 20.1709 
 
 Surface and Volume Properties
  Accessible surface: 602.96  Positive charged surface: 295.811  Negative charged surface: 301.326  Volume: 323.375
  Hydrophobic surface: 452.534  Hydrophilic surface: 150.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.