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PUBCHEM-ZINC05996933

 MMsINC code: MMs03480956
Type: Neutral
Formula: C9H9FN4S
SMILES:   S(Cc1ccc(F)cc1)c1nc([nH]n1)N
InChI:   InChI=1/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)

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Potential Energy
Epot(MMFF94)=22.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -3.99202  SlogP: 2.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442111  Sterimol/B1: 2.42186  Sterimol/B2: 2.94489  Sterimol/B3: 3.21272
  Sterimol/B4: 4.81778  Sterimol/L: 15.1235 
 
 Surface and Volume Properties
  Accessible surface: 423.67  Positive charged surface: 242.44  Negative charged surface: 181.23  Volume: 192.375
  Hydrophobic surface: 216.704  Hydrophilic surface: 206.966
 
 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.