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IBS-ZINC05176897

 MMsINC code: MMs01927459
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C/Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H17N3O5/c1-11-7-8-13(9-12(11)2)23-18(25)15(17(24)22-20(23)28)10-21-16-6-4-3-5-14(16)19(26)27/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -5.29631  SlogP: 1.24574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166751  Sterimol/B1: 2.31596  Sterimol/B2: 3.58296  Sterimol/B3: 4.45689
  Sterimol/B4: 6.11323  Sterimol/L: 18.3628 
 
 Surface and Volume Properties
  Accessible surface: 618.481  Positive charged surface: 320.414  Negative charged surface: 298.067  Volume: 339.75
  Hydrophobic surface: 411.405  Hydrophilic surface: 207.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01927458
IBS-ZINC05176897