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CHEMBRIDGE-ZINC02910227

 MMsINC code: MMs00740597
Type: Ionized
Formula: C19H18N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\NC(=O)\C=C(/O)\NCCc1ccccc1
InChI:   InChI=1/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,12-13,20,23H,10-11H2,(H,22,24)(H,25,26)/p-1/b17-12-,21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.37 g/mol  logS: -3.83227  SlogP: 0.73187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158154  Sterimol/B1: 3.15721  Sterimol/B2: 3.63946  Sterimol/B3: 3.64782
  Sterimol/B4: 4.66376  Sterimol/L: 24.033 
 
 Surface and Volume Properties
  Accessible surface: 655.966  Positive charged surface: 364.615  Negative charged surface: 291.351  Volume: 335.625
  Hydrophobic surface: 439.522  Hydrophilic surface: 216.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00740590
CHEMBRIDGE-ZINC02910227