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CHEMBRIDGE-ZINC02876313

 MMsINC code: MMs00731993
Type: Neutral
Formula: C17H19F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C17H19F3N4O/c1-10(2)21-16(25)13-9-15-22-12(11-6-4-3-5-7-11)8-14(17(18,19)20)24(15)23-13/h3-7,9-10,12,14,22H,8H2,1-2H3,(H,21,25)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.36 g/mol  logS: -3.97762  SlogP: 4.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504794  Sterimol/B1: 2.48578  Sterimol/B2: 3.00054  Sterimol/B3: 4.82802
  Sterimol/B4: 6.53317  Sterimol/L: 18.1646 
 
 Surface and Volume Properties
  Accessible surface: 589.722  Positive charged surface: 322.895  Negative charged surface: 266.827  Volume: 313.875
  Hydrophobic surface: 381.321  Hydrophilic surface: 208.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.