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NCID-ZINC01580002

 MMsINC code: MMs02237690
Type: Neutral
Formula: C8H9N3OS
SMILES:   S(C)C=1NC(=O)c2cc([nH]c2N=1)C
InChI:   InChI=1/C8H9N3OS/c1-4-3-5-6(9-4)10-8(13-2)11-7(5)12/h3H,1-2H3,(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-0.312779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.246 g/mol  logS: -2.30716  SlogP: 1.41702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185587  Sterimol/B1: 2.37603  Sterimol/B2: 2.44569  Sterimol/B3: 2.51213
  Sterimol/B4: 6.10438  Sterimol/L: 12.2251 
 
 Surface and Volume Properties
  Accessible surface: 380.878  Positive charged surface: 209.056  Negative charged surface: 171.822  Volume: 173.875
  Hydrophobic surface: 222.816  Hydrophilic surface: 158.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.