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NCID-ZINC05822882

 MMsINC code: MMs02502763
Type: Neutral
Formula: C10H9N3OS
SMILES:   S1CC(O)(n2ncnc12)c1ccccc1
InChI:   InChI=1/C10H9N3OS/c14-10(8-4-2-1-3-5-8)6-15-9-11-7-12-13(9)10/h1-5,7,14H,6H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=86.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -3.27069  SlogP: 1.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259031  Sterimol/B1: 3.00939  Sterimol/B2: 3.89574  Sterimol/B3: 4.29576
  Sterimol/B4: 4.62756  Sterimol/L: 10.8763 
 
 Surface and Volume Properties
  Accessible surface: 394.478  Positive charged surface: 217.532  Negative charged surface: 176.946  Volume: 192.375
  Hydrophobic surface: 227.07  Hydrophilic surface: 167.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.