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MAYBRIDGE-ZINC04394563

 MMsINC code: MMs02174641
Type: Neutral
Formula: C15H12N2O3
SMILES:   o1nc(cc1C)C(=O)\C(=C/c1ccc(OC)cc1)\C#N
InChI:   InChI=1/C15H12N2O3/c1-10-7-14(17-20-10)15(18)12(9-16)8-11-3-5-13(19-2)6-4-11/h3-8H,1-2H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -3.51351  SlogP: 2.7815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013079  Sterimol/B1: 2.68764  Sterimol/B2: 2.71002  Sterimol/B3: 2.81973
  Sterimol/B4: 5.41889  Sterimol/L: 17.0376 
 
 Surface and Volume Properties
  Accessible surface: 503.462  Positive charged surface: 285.218  Negative charged surface: 218.243  Volume: 251.375
  Hydrophobic surface: 389.881  Hydrophilic surface: 113.581
 
 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.