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ENAMINE-ZINC05938549

 MMsINC code: MMs01647605
Type: Neutral
Formula: C17H13N5OS
SMILES:   s1cc(nc1NC(=O)c1ncc(nc1)C)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H13N5OS/c1-10-6-19-14(8-18-10)16(23)22-17-21-15(9-24-17)12-7-20-13-5-3-2-4-11(12)13/h2-9,20H,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=84.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -3.46135  SlogP: 3.64212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00188989  Sterimol/B1: 2.18832  Sterimol/B2: 2.51194  Sterimol/B3: 3.83499
  Sterimol/B4: 6.5619  Sterimol/L: 18.2783 
 
 Surface and Volume Properties
  Accessible surface: 571.29  Positive charged surface: 332.565  Negative charged surface: 226.636  Volume: 303.875
  Hydrophobic surface: 426.668  Hydrophilic surface: 144.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.