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PUBCHEM-ZINC05960451

 MMsINC code: MMs03461937
Type: Neutral
Formula: C10H11N3S
SMILES:   S(CC)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C10H11N3S/c1-2-14-10-11-9(12-13-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=31.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -4.61939  SlogP: 2.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111537  Sterimol/B1: 2.37432  Sterimol/B2: 2.37617  Sterimol/B3: 3.4008
  Sterimol/B4: 5.83281  Sterimol/L: 13.5196 
 
 Surface and Volume Properties
  Accessible surface: 428.83  Positive charged surface: 253.299  Negative charged surface: 175.53  Volume: 198.5
  Hydrophobic surface: 286.295  Hydrophilic surface: 142.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.