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CHEMBRIDGE-ZINC01059140

 MMsINC code: MMs00655571
Type: Neutral
Formula: C21H18F3N5O
SMILES:   FC(F)(F)c1ccccc1C1n2ncnc2NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C21H18F3N5O/c1-13-17(19(30)25-11-14-7-3-2-4-8-14)18(29-20(28-13)26-12-27-29)15-9-5-6-10-16(15)21(22,23)24/h2-10,12,18H,11H2,1H3,(H,25,30)(H,26,27,28)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.403 g/mol  logS: -5.77767  SlogP: 4.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182514  Sterimol/B1: 2.44711  Sterimol/B2: 4.39676  Sterimol/B3: 4.60225
  Sterimol/B4: 9.27129  Sterimol/L: 15.9843 
 
 Surface and Volume Properties
  Accessible surface: 604.359  Positive charged surface: 329.9  Negative charged surface: 274.46  Volume: 361
  Hydrophobic surface: 400.264  Hydrophilic surface: 204.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.