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IBS-ZINC04000516

 MMsINC code: MMs01874052
Type: Neutral
Formula: C18H14N2O3
SMILES:   Oc1cc(ccc1O)\C=C\1/CCN2C/1=NC(=O)c1c2cccc1
InChI:   InChI=1/C18H14N2O3/c21-15-6-5-11(10-16(15)22)9-12-7-8-20-14-4-2-1-3-13(14)18(23)19-17(12)20/h1-6,9-10,21-22H,7-8H2/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -3.67563  SlogP: 2.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289208  Sterimol/B1: 3.08502  Sterimol/B2: 3.15097  Sterimol/B3: 3.83256
  Sterimol/B4: 5.00349  Sterimol/L: 17.044 
 
 Surface and Volume Properties
  Accessible surface: 526.325  Positive charged surface: 311.406  Negative charged surface: 214.919  Volume: 281.625
  Hydrophobic surface: 353.252  Hydrophilic surface: 173.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.