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APOLLO-ZINC02567195

 MMsINC code: MMs00054306
Type: Neutral
Formula: C9H7F3N4S
SMILES:   Sc1nnc(n1N)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C9H7F3N4S/c10-9(11,12)6-3-1-2-5(4-6)7-14-15-8(17)16(7)13/h1-4H,13H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=69.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.243 g/mol  logS: -5.32524  SlogP: 2.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294461  Sterimol/B1: 2.52492  Sterimol/B2: 2.55932  Sterimol/B3: 2.57046
  Sterimol/B4: 5.8302  Sterimol/L: 13.5148 
 
 Surface and Volume Properties
  Accessible surface: 416.916  Positive charged surface: 149.608  Negative charged surface: 267.308  Volume: 197.5
  Hydrophobic surface: 158.988  Hydrophilic surface: 257.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.