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ENAMINE-ZINC05578572

MMsINC code: MMs01625430

Type: Neutral
Formula: C17H14N2O
SMILES:   O\N=C(\Cc1nc2c(cc1)cccc2)/c1ccccc1
InChI:   InChI=1/C17H14N2O/c20-19-17(13-6-2-1-3-7-13)12-15-11-10-14-8-4-5-9-16(14)18-15/h1-11,20H,12H2/b19-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -4.07584  SlogP: 3.65577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165079  Sterimol/B1: 2.55366  Sterimol/B2: 3.14207  Sterimol/B3: 5.4264
  Sterimol/B4: 6.66844  Sterimol/L: 13.8132 
 
 Surface and Volume Properties
  Accessible surface: 496.106  Positive charged surface: 284.36  Negative charged surface: 206.839  Volume: 263.875
  Hydrophobic surface: 420.855  Hydrophilic surface: 75.251
 
 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.