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PUBCHEM-ZINC01069832

 MMsINC code: MMs02763829
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O=C\1N(c2ccc(cc2)C(=O)[O-])C(=O)NC(=O)/C/1=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H17N3O5/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-20(28)23(18(16)25)15-9-5-13(6-10-15)19(26)27/h3-11H,1-2H3,(H,26,27)(H,21,24,28)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.68623  SlogP: 0.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409863  Sterimol/B1: 2.20706  Sterimol/B2: 3.72644  Sterimol/B3: 4.86174
  Sterimol/B4: 5.24372  Sterimol/L: 20.6001 
 
 Surface and Volume Properties
  Accessible surface: 623.493  Positive charged surface: 378.065  Negative charged surface: 245.428  Volume: 343.75
  Hydrophobic surface: 406.048  Hydrophilic surface: 217.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02763828
PUBCHEM-ZINC01069832