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CHEMBRIDGE-ZINC00407243

 MMsINC code: MMs00612243
Type: Neutral
Formula: C19H14N2O3
SMILES:   O1C=C(C(=O)c2c1cc(OC)cc2)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H14N2O3/c1-23-15-7-8-16-18(9-15)24-12-17(19(16)22)13-10-20-21(11-13)14-5-3-2-4-6-14/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -4.46357  SlogP: 3.4971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220467  Sterimol/B1: 2.54775  Sterimol/B2: 3.65084  Sterimol/B3: 3.74666
  Sterimol/B4: 4.38608  Sterimol/L: 19.7362 
 
 Surface and Volume Properties
  Accessible surface: 559.528  Positive charged surface: 322.877  Negative charged surface: 236.651  Volume: 298.875
  Hydrophobic surface: 492.067  Hydrophilic surface: 67.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.