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ASINEX-ZINC01326564

 MMsINC code: MMs00235477
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)C1CC1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C19H21F3N4O/c1-10-4-3-5-13(11(10)2)24-18(27)15-9-17-23-14(12-6-7-12)8-16(19(20,21)22)26(17)25-15/h3-5,9,12,14,16,23H,6-8H2,1-2H3,(H,24,27)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -4.64226  SlogP: 4.96524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195763  Sterimol/B1: 2.70967  Sterimol/B2: 3.26899  Sterimol/B3: 4.60394
  Sterimol/B4: 5.77613  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 619.617  Positive charged surface: 345.612  Negative charged surface: 274.005  Volume: 338.375
  Hydrophobic surface: 428.897  Hydrophilic surface: 190.72
 
 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.