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OAKWOOD-ZINC04291003

 MMsINC code: MMs02551521
Type: Neutral
Formula: C11H11F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)C1CC1)C#N
InChI:   InChI=1/C11H11F3N4/c12-11(13,14)9-3-8(6-1-2-6)17-10-7(4-15)5-16-18(9)10/h5-6,8-9,17H,1-3H2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=87.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.231 g/mol  logS: -2.23589  SlogP: 2.96778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111442  Sterimol/B1: 2.8363  Sterimol/B2: 3.37919  Sterimol/B3: 4.55679
  Sterimol/B4: 6.99763  Sterimol/L: 11.0988 
 
 Surface and Volume Properties
  Accessible surface: 432.839  Positive charged surface: 227.573  Negative charged surface: 205.266  Volume: 214.75
  Hydrophobic surface: 203.56  Hydrophilic surface: 229.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.