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CHEMBRIDGE-ZINC01053819

 MMsINC code: MMs00653799
Type: Neutral
Formula: C13H13N3OS
SMILES:   s1c2CCCCc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C13H13N3OS/c17-12(9-4-3-7-14-8-9)16-13-15-10-5-1-2-6-11(10)18-13/h3-4,7-8H,1-2,5-6H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=50.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.333 g/mol  logS: -2.49638  SlogP: 2.66914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144596  Sterimol/B1: 2.92057  Sterimol/B2: 2.96876  Sterimol/B3: 3.11363
  Sterimol/B4: 4.58681  Sterimol/L: 16.0095 
 
 Surface and Volume Properties
  Accessible surface: 467.742  Positive charged surface: 332.607  Negative charged surface: 135.135  Volume: 239.75
  Hydrophobic surface: 386.83  Hydrophilic surface: 80.912
 
 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.