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IFLAB-ZINC02699752

 MMsINC code: MMs01995872
Type: Neutral
Formula: C15H13N2O3+
SMILES:   O=C1N(OCC[n+]2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C15H13N2O3/c18-14-12-6-2-3-7-13(12)15(19)17(14)20-11-10-16-8-4-1-5-9-16/h1-9H,10-11H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.28 g/mol  logS: -2.59511  SlogP: 1.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646064  Sterimol/B1: 2.20253  Sterimol/B2: 3.99514  Sterimol/B3: 4.0002
  Sterimol/B4: 4.88852  Sterimol/L: 15.6414 
 
 Surface and Volume Properties
  Accessible surface: 506.259  Positive charged surface: 299.565  Negative charged surface: 206.694  Volume: 252.5
  Hydrophobic surface: 375.812  Hydrophilic surface: 130.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.