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CHEMBLOCK-ZINC04625638

 MMsINC code: MMs00565492
Type: Neutral
Formula: C12H9N3OS
SMILES:   s1cccc1C(=O)Nc1cc2nc[nH]c2cc1
InChI:   InChI=1/C12H9N3OS/c16-12(11-2-1-5-17-11)15-8-3-4-9-10(6-8)14-7-13-9/h1-7H,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=42.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.29 g/mol  logS: -3.58124  SlogP: 2.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124122  Sterimol/B1: 2.37388  Sterimol/B2: 2.9445  Sterimol/B3: 3.0083
  Sterimol/B4: 4.81605  Sterimol/L: 14.7752 
 
 Surface and Volume Properties
  Accessible surface: 442.083  Positive charged surface: 237.923  Negative charged surface: 204.159  Volume: 215.25
  Hydrophobic surface: 345.209  Hydrophilic surface: 96.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.