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ENAMINE-ZINC03208011

 MMsINC code: MMs01306663
Type: Neutral
Formula: C17H14N2O2
SMILES:   O(c1n(nc(C)c1C=O)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-13-16(12-20)17(21-15-10-6-3-7-11-15)19(18-13)14-8-4-2-5-9-14/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.95226  SlogP: 3.78552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139253  Sterimol/B1: 3.46306  Sterimol/B2: 4.01656  Sterimol/B3: 4.33123
  Sterimol/B4: 7.51594  Sterimol/L: 12.2774 
 
 Surface and Volume Properties
  Accessible surface: 498.823  Positive charged surface: 273.72  Negative charged surface: 225.102  Volume: 270.5
  Hydrophobic surface: 437.168  Hydrophilic surface: 61.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.