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CHEMBRIDGE-ZINC02805726

 MMsINC code: MMs00716759
Type: Neutral
Formula: C19H17N3O5
SMILES:   O=C\1N(C)C(=O)NC(=O)/C/1=C\c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C19H17N3O5/c1-10-8-13(9-15-16(23)20-19(27)21(3)17(15)24)11(2)22(10)14-6-4-12(5-7-14)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,23,27)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -3.46238  SlogP: 1.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048618  Sterimol/B1: 2.16469  Sterimol/B2: 2.32452  Sterimol/B3: 4.70245
  Sterimol/B4: 6.8955  Sterimol/L: 18.9839 
 
 Surface and Volume Properties
  Accessible surface: 595.131  Positive charged surface: 371.386  Negative charged surface: 223.745  Volume: 330.5
  Hydrophobic surface: 360.033  Hydrophilic surface: 235.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00716760
CHEMBRIDGE-ZINC02805726