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IBS-ZINC05025249

 MMsINC code: MMs01913402
Type: Neutral
Formula: C19H16ClN3O3
SMILES:   Clc1ccc(N2C(=O)C(C3NCCc4c3cccc4)C(=O)NC2=O)cc1
InChI:   InChI=1/C19H16ClN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)16-14-4-2-1-3-11(14)9-10-21-16/h1-8,15-16,21H,9-10H2,(H,22,24,26)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.808 g/mol  logS: -4.45514  SlogP: 2.52147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784045  Sterimol/B1: 3.38514  Sterimol/B2: 3.4805  Sterimol/B3: 4.26741
  Sterimol/B4: 5.78809  Sterimol/L: 17.4652 
 
 Surface and Volume Properties
  Accessible surface: 559.439  Positive charged surface: 301.716  Negative charged surface: 257.723  Volume: 323.375
  Hydrophobic surface: 439.33  Hydrophilic surface: 120.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.