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ASINEX-ZINC00794093

 MMsINC code: MMs00166074
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1cc2c3N(C(=O)C(C(=O)NCc4ncccc4)=C2O)C(CCc3c1)C
InChI:   InChI=1/C20H18FN3O3/c1-11-5-6-12-8-13(21)9-15-17(12)24(11)20(27)16(18(15)25)19(26)23-10-14-4-2-3-7-22-14/h2-4,7-9,11,25H,5-6,10H2,1H3,(H,23,26)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -3.63595  SlogP: 2.75387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820316  Sterimol/B1: 2.23573  Sterimol/B2: 4.09527  Sterimol/B3: 4.1773
  Sterimol/B4: 9.03946  Sterimol/L: 16.1926 
 
 Surface and Volume Properties
  Accessible surface: 598.779  Positive charged surface: 375.745  Negative charged surface: 223.035  Volume: 329.625
  Hydrophobic surface: 473.852  Hydrophilic surface: 124.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.