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PUBCHEM-ZINC05232449

 MMsINC code: MMs03226458
Type: Neutral
Formula: C10H8N4OS
SMILES:   s1nc2c3NC(=CC(=O)Nc3ccc2n1)C
InChI:   InChI=1/C10H8N4OS/c1-5-4-8(15)12-6-2-3-7-10(9(6)11-5)14-16-13-7/h2-4,11H,1H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=70.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.267 g/mol  logS: -2.62075  SlogP: 1.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106384  Sterimol/B1: 2.37335  Sterimol/B2: 2.37703  Sterimol/B3: 3.89084
  Sterimol/B4: 6.24088  Sterimol/L: 11.3212 
 
 Surface and Volume Properties
  Accessible surface: 394.228  Positive charged surface: 240.536  Negative charged surface: 153.692  Volume: 197.125
  Hydrophobic surface: 203.117  Hydrophilic surface: 191.111
 
 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.