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IBS-ZINC02133130

 MMsINC code: MMs01793407
Type: Ionized
Formula: C19H16N3O5-
SMILES:   O=C1N(C(C(=O)NC(C(=O)[O-])c2ccccc2)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H17N3O5/c1-11(16(23)21-15(18(25)26)12-7-3-2-4-8-12)22-17(24)13-9-5-6-10-14(13)20-19(22)27/h2-11,15H,1H3,(H,20,27)(H,21,23)(H,25,26)/p-1/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.353 g/mol  logS: -4.35588  SlogP: 0.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100794  Sterimol/B1: 2.21259  Sterimol/B2: 2.28865  Sterimol/B3: 5.18379
  Sterimol/B4: 7.64132  Sterimol/L: 15.9907 
 
 Surface and Volume Properties
  Accessible surface: 602.696  Positive charged surface: 311.824  Negative charged surface: 290.871  Volume: 328.25
  Hydrophobic surface: 400.963  Hydrophilic surface: 201.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01793406
IBS-ZINC02133130