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ASINEX-ZINC04488251

 MMsINC code: MMs00341909
Type: Neutral
Formula: C17H16F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)C)C
InChI:   InChI=1/C17H16F2N4O/c1-8-3-13-15(14(24)4-8)16(10-5-11(18)7-12(19)6-10)23-17(21-13)20-9(2)22-23/h5-8,16H,3-4H2,1-2H3,(H,20,21,22)/t8-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.338 g/mol  logS: -4.31656  SlogP: 3.22822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166741  Sterimol/B1: 2.20439  Sterimol/B2: 3.71587  Sterimol/B3: 4.74507
  Sterimol/B4: 9.10127  Sterimol/L: 13.8588 
 
 Surface and Volume Properties
  Accessible surface: 533.408  Positive charged surface: 312.464  Negative charged surface: 220.944  Volume: 291
  Hydrophobic surface: 412.332  Hydrophilic surface: 121.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.