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NCID-ZINC01580824

 MMsINC code: MMs02238339
Type: Neutral
Formula: C12H18F3N3O3
SMILES:   FCCN1C(=O)C(N(CCO)CCF)=CN(CCF)C1=O
InChI:   InChI=1/C12H18F3N3O3/c13-1-4-16(7-8-19)10-9-17(5-2-14)12(21)18(6-3-15)11(10)20/h9,19H,1-8H2

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Potential Energy
Epot(MMFF94)=55.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.288 g/mol  logS: -0.93304  SlogP: 0.2948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251928  Sterimol/B1: 3.93177  Sterimol/B2: 4.75174  Sterimol/B3: 5.13881
  Sterimol/B4: 6.32335  Sterimol/L: 11.0521 
 
 Surface and Volume Properties
  Accessible surface: 507.169  Positive charged surface: 349.919  Negative charged surface: 157.25  Volume: 263.625
  Hydrophobic surface: 299.664  Hydrophilic surface: 207.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.