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PUBCHEM-ZINC01009260

 MMsINC code: MMs02755985
Type: Neutral
Formula: C9H9F2N3
SMILES:   FC(F)C1=Nc2n(nc(c2)C)C(=C1)C
InChI:   InChI=1/C9H9F2N3/c1-5-3-8-12-7(9(10)11)4-6(2)14(8)13-5/h3-4,9H,1-2H3

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Potential Energy
Epot(MMFF94)=58.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.188 g/mol  logS: -2.0509  SlogP: 2.82342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314938  Sterimol/B1: 2.37473  Sterimol/B2: 2.58137  Sterimol/B3: 3.87176
  Sterimol/B4: 5.06182  Sterimol/L: 11.7152 
 
 Surface and Volume Properties
  Accessible surface: 380.674  Positive charged surface: 191.378  Negative charged surface: 189.296  Volume: 172.625
  Hydrophobic surface: 273.664  Hydrophilic surface: 107.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.