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ASINEX-ZINC00033029

 MMsINC code: MMs00060692
Type: Neutral
Formula: C9H7F3N4O
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)C)C(=O)N
InChI:   InChI=1/C9H7F3N4O/c1-4-2-6(9(10,11)12)16-7(14-4)3-5(15-16)8(13)17/h2-3H,1H3,(H2,13,17)

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Potential Energy
Epot(MMFF94)=36.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.176 g/mol  logS: -2.69743  SlogP: 1.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214292  Sterimol/B1: 2.63727  Sterimol/B2: 2.63905  Sterimol/B3: 2.88543
  Sterimol/B4: 6.12048  Sterimol/L: 12.6123 
 
 Surface and Volume Properties
  Accessible surface: 406.756  Positive charged surface: 178.017  Negative charged surface: 228.739  Volume: 188.125
  Hydrophobic surface: 162.633  Hydrophilic surface: 244.123
 
 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.