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ENAMINE-ZINC02628423

 MMsINC code: MMs01260527
Type: Neutral
Formula: C20H16ClFN4O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)ccc1F
InChI:   InChI=1/C20H16ClFN4O3/c21-14-8-12(5-6-15(14)22)24-18(27)10-26-19(28)17(25-20(26)29)7-11-9-23-16-4-2-1-3-13(11)16/h1-6,8-9,17,23H,7,10H2,(H,24,27)(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.824 g/mol  logS: -5.17946  SlogP: 3.06197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779159  Sterimol/B1: 2.42592  Sterimol/B2: 3.49442  Sterimol/B3: 4.91391
  Sterimol/B4: 7.14138  Sterimol/L: 19.193 
 
 Surface and Volume Properties
  Accessible surface: 649.305  Positive charged surface: 324.314  Negative charged surface: 321.442  Volume: 353.125
  Hydrophobic surface: 468.957  Hydrophilic surface: 180.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.