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NCID-ZINC04430316

 MMsINC code: MMs02388182
Type: Neutral
Formula: C7H7FN4S
SMILES:   S(CCF)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H7FN4S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,1-2H2,(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=29.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.225 g/mol  logS: -3.12829  SlogP: 1.4145  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182549  Sterimol/B1: 2.30605  Sterimol/B2: 2.37333  Sterimol/B3: 2.37802
  Sterimol/B4: 6.28539  Sterimol/L: 12.3585 
 
 Surface and Volume Properties
  Accessible surface: 369.126  Positive charged surface: 266.405  Negative charged surface: 102.721  Volume: 163.375
  Hydrophobic surface: 189.459  Hydrophilic surface: 179.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.