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ENAMINE-ZINC03537244

 MMsINC code: MMs01496765
Type: Neutral
Formula: C15H14N2O4
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC#N)=O
InChI:   InChI=1/C15H14N2O4/c1-2-3-7-17-13(18)11-5-4-10(9-12(11)14(17)19)15(20)21-8-6-16/h4-5,9H,2-3,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.73803  SlogP: 1.76308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374556  Sterimol/B1: 2.17427  Sterimol/B2: 3.23761  Sterimol/B3: 4.5506
  Sterimol/B4: 4.86975  Sterimol/L: 19.0431 
 
 Surface and Volume Properties
  Accessible surface: 538.601  Positive charged surface: 325.962  Negative charged surface: 212.639  Volume: 265.5
  Hydrophobic surface: 301.939  Hydrophilic surface: 236.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.