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OAKWOOD-ZINC02537052

 MMsINC code: MMs02545298
Type: Neutral
Formula: C9H12F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)C)C
InChI:   InChI=1/C9H12F3N3/c1-5-3-7(9(10,11)12)15-8(13-5)4-6(2)14-15/h4-5,7,13H,3H2,1-2H3/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.21 g/mol  logS: -1.89685  SlogP: 3.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756834  Sterimol/B1: 3.00985  Sterimol/B2: 3.12522  Sterimol/B3: 3.44154
  Sterimol/B4: 5.51004  Sterimol/L: 11.6597 
 
 Surface and Volume Properties
  Accessible surface: 396.889  Positive charged surface: 221.309  Negative charged surface: 175.58  Volume: 183.25
  Hydrophobic surface: 251.141  Hydrophilic surface: 145.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.