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OAKWOOD-ZINC02732013

 MMsINC code: MMs02547759
Type: Neutral
Formula: C8H10F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NCC1)C
InChI:   InChI=1/C8H10F3N3/c1-5-4-7-12-3-2-6(8(9,10)11)14(7)13-5/h4,6,12H,2-3H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.183 g/mol  logS: -1.56964  SlogP: 2.62592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085337  Sterimol/B1: 2.93166  Sterimol/B2: 3.15494  Sterimol/B3: 4.20346
  Sterimol/B4: 4.51501  Sterimol/L: 10.5468 
 
 Surface and Volume Properties
  Accessible surface: 370.962  Positive charged surface: 212.916  Negative charged surface: 158.046  Volume: 167.375
  Hydrophobic surface: 226.431  Hydrophilic surface: 144.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.