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APOLLO-ZINC00039511

 MMsINC code: MMs00042142
Type: Neutral
Formula: C6H7F2N3
SMILES:   Fc1nc(nc(F)c1)NCC
InChI:   InChI=1/C6H7F2N3/c1-2-9-6-10-4(7)3-5(8)11-6/h3H,2H2,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-33.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.139 g/mol  logS: -2.22563  SlogP: 1.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260156  Sterimol/B1: 2.37516  Sterimol/B2: 2.37593  Sterimol/B3: 3.53063
  Sterimol/B4: 4.11638  Sterimol/L: 11.1241 
 
 Surface and Volume Properties
  Accessible surface: 331.77  Positive charged surface: 190.79  Negative charged surface: 140.979  Volume: 135.875
  Hydrophobic surface: 212.067  Hydrophilic surface: 119.703
 
 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.