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PUBCHEM-ZINC02705289

 MMsINC code: MMs02911504
Type: Neutral
Formula: C16H18N3O4+
SMILES:   O(C)c1cc(cc(OC)c1O)\C=N\NC(=O)C[n+]1ccccc1
InChI:   InChI=1/C16H17N3O4/c1-22-13-8-12(9-14(23-2)16(13)21)10-17-18-15(20)11-19-6-4-3-5-7-19/h3-10H,11H2,1-2H3,(H-,17,18,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.337 g/mol  logS: -1.91488  SlogP: 1.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338526  Sterimol/B1: 1.969  Sterimol/B2: 3.58322  Sterimol/B3: 3.66146
  Sterimol/B4: 8.55172  Sterimol/L: 17.8664 
 
 Surface and Volume Properties
  Accessible surface: 600.394  Positive charged surface: 453.939  Negative charged surface: 146.455  Volume: 299.5
  Hydrophobic surface: 427.683  Hydrophilic surface: 172.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: no related molecules available.