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MAYBRIDGE-ZINC00141259

 MMsINC code: MMs02139567
Type: Neutral
Formula: C8H9N3S
SMILES:   s1c(-c2n[nH]cc2)c(nc1C)C
InChI:   InChI=1/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=32.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -1.36021  SlogP: 2.15004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194381  Sterimol/B1: 2.19234  Sterimol/B2: 2.51102  Sterimol/B3: 2.51195
  Sterimol/B4: 6.30006  Sterimol/L: 11.8168 
 
 Surface and Volume Properties
  Accessible surface: 369.901  Positive charged surface: 217.559  Negative charged surface: 152.342  Volume: 168.625
  Hydrophobic surface: 274.925  Hydrophilic surface: 94.976
 
 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.