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PUBCHEM-ZINC05127068

 MMsINC code: MMs03206089
Type: Neutral
Formula: C18H15N3O5
SMILES:   O=C1NC(=O)NC(=O)C1=C1C=C(N(C(=C1)C)c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C18H15N3O5/c1-9-7-12(14-15(22)19-18(26)20-16(14)23)8-10(2)21(9)13-5-3-11(4-6-13)17(24)25/h3-8H,1-2H3,(H,24,25)(H2,19,20,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -4.05024  SlogP: 1.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462906  Sterimol/B1: 2.32311  Sterimol/B2: 3.54056  Sterimol/B3: 3.68847
  Sterimol/B4: 7.27612  Sterimol/L: 18.4925 
 
 Surface and Volume Properties
  Accessible surface: 560.35  Positive charged surface: 313.067  Negative charged surface: 241.866  Volume: 306.625
  Hydrophobic surface: 277.512  Hydrophilic surface: 282.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03206090
PUBCHEM-ZINC05127068