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IFLAB-ZINC04497453

 MMsINC code: MMs02055314
Type: Neutral
Formula: C21H18FN3O3
SMILES:   Fc1ccc(N2CC(NC(=O)C(=O)c3c4c([nH]c3C)cccc4)CC2=O)cc1
InChI:   InChI=1/C21H18FN3O3/c1-12-19(16-4-2-3-5-17(16)23-12)20(27)21(28)24-14-10-18(26)25(11-14)15-8-6-13(22)7-9-15/h2-9,14,23H,10-11H2,1H3,(H,24,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.391 g/mol  logS: -4.68183  SlogP: 2.71982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583435  Sterimol/B1: 2.11783  Sterimol/B2: 3.21577  Sterimol/B3: 4.96753
  Sterimol/B4: 8.52435  Sterimol/L: 18.6811 
 
 Surface and Volume Properties
  Accessible surface: 634.802  Positive charged surface: 340.983  Negative charged surface: 289.537  Volume: 346.125
  Hydrophobic surface: 509.145  Hydrophilic surface: 125.657
 
 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.