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AURORAFEINCHEMIE-ZINC06666073

 MMsINC code: MMs00478395
Type: Neutral
Formula: C15H16N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N\OCC=C)/C)cccc2
InChI:   InChI=1/C15H16N2O3/c1-4-9-20-16-10(2)13-14(18)11-7-5-6-8-12(11)17(3)15(13)19/h4-8,18H,1,9H2,2-3H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.85536  SlogP: 2.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827719  Sterimol/B1: 2.0833  Sterimol/B2: 4.73255  Sterimol/B3: 4.79103
  Sterimol/B4: 5.60416  Sterimol/L: 16.7367 
 
 Surface and Volume Properties
  Accessible surface: 528.849  Positive charged surface: 342.351  Negative charged surface: 186.498  Volume: 265.625
  Hydrophobic surface: 391.843  Hydrophilic surface: 137.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.