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MAYBRIDGE-ZINC04391910

 MMsINC code: MMs02174452
Type: Neutral
Formula: C10H8N4S
SMILES:   S(CC#C)c1[nH]nc(n1)-c1cccnc1
InChI:   InChI=1/C10H8N4S/c1-2-6-15-10-12-9(13-14-10)8-4-3-5-11-7-8/h1,3-5,7H,6H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=34.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.95269  SlogP: 1.59201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00576257  Sterimol/B1: 2.37487  Sterimol/B2: 2.37513  Sterimol/B3: 2.76681
  Sterimol/B4: 5.93283  Sterimol/L: 15.1997 
 
 Surface and Volume Properties
  Accessible surface: 439.059  Positive charged surface: 243.413  Negative charged surface: 195.646  Volume: 201.125
  Hydrophobic surface: 277.587  Hydrophilic surface: 161.472
 
 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.