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PUBCHEM-ZINC06908547

 MMsINC code: MMs03898845
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8291 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: 0.101565  Sterimol/B1: 2.22335  Sterimol/B2: 2.31535  Sterimol/B3: 5.14182
  Sterimol/B4: 7.62888  Sterimol/L: 15.997 
 
 Surface and Volume Properties
  Accessible surface: 598.264  Positive charged surface: 306.397  Negative charged surface: 291.867  Volume: 328.875
  Hydrophobic surface: 399.331  Hydrophilic surface: 198.933
 
 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:


MMs03898844
PUBCHEM-ZINC06908547