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PUBCHEM-ZINC06557425

 MMsINC code: MMs03795306
Type: Neutral
Formula: C9H7F3N4S
SMILES:   S=C1NN=C(N1N)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C9H7F3N4S/c10-9(11,12)6-3-1-5(2-4-6)7-14-15-8(17)16(7)13/h1-4H,13H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=99.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.243 g/mol  logS: -4.20494  SlogP: 1.7423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164983  Sterimol/B1: 2.21984  Sterimol/B2: 2.48214  Sterimol/B3: 2.88266
  Sterimol/B4: 5.26385  Sterimol/L: 13.8038 
 
 Surface and Volume Properties
  Accessible surface: 415.535  Positive charged surface: 150.846  Negative charged surface: 264.689  Volume: 199.75
  Hydrophobic surface: 121.529  Hydrophilic surface: 294.006
 
 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.