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ASINEX-ZINC04124625

 MMsINC code: MMs00305744
Type: Neutral
Formula: C12H16F3N3O
SMILES:   FC(F)(F)c1nc(nc2c1CC(CC2)C)NCCO
InChI:   InChI=1/C12H16F3N3O/c1-7-2-3-9-8(6-7)10(12(13,14)15)18-11(17-9)16-4-5-19/h7,19H,2-6H2,1H3,(H,16,17,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=37.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.274 g/mol  logS: -3.2969  SlogP: 2.33584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396594  Sterimol/B1: 2.86211  Sterimol/B2: 3.00457  Sterimol/B3: 4.4139
  Sterimol/B4: 4.96431  Sterimol/L: 14.6863 
 
 Surface and Volume Properties
  Accessible surface: 479.653  Positive charged surface: 319.782  Negative charged surface: 159.871  Volume: 236.5
  Hydrophobic surface: 265.656  Hydrophilic surface: 213.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.