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IBS-ZINC05094116

 MMsINC code: MMs01922387
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C(\Nc1cc(ccc1)C(=O)[O-])/C
InChI:   InChI=1/C20H17N3O5/c1-12(21-15-9-5-8-14(10-15)19(26)27)16-17(24)22-20(28)23(18(16)25)11-13-6-3-2-4-7-13/h2-10,21H,11H2,1H3,(H,26,27)(H,22,24,28)/p-1/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.59867  SlogP: 1.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1037  Sterimol/B1: 2.90683  Sterimol/B2: 3.48985  Sterimol/B3: 4.69854
  Sterimol/B4: 8.13303  Sterimol/L: 16.2809 
 
 Surface and Volume Properties
  Accessible surface: 610.425  Positive charged surface: 317.254  Negative charged surface: 293.171  Volume: 340.875
  Hydrophobic surface: 395.556  Hydrophilic surface: 214.869
 
 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:


MMs01922386
IBS-ZINC05094116