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CHEMDIV-ZINC04135498

 MMsINC code: MMs00928565
Type: Neutral
Formula: C18H12N2O3
SMILES:   Oc1cc(N2C(=O)c3c(c4c(nc3C)cccc4)C2=O)ccc1
InChI:   InChI=1/C18H12N2O3/c1-10-15-16(13-7-2-3-8-14(13)19-10)18(23)20(17(15)22)11-5-4-6-12(21)9-11/h2-9,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.305 g/mol  logS: -4.29857  SlogP: 3.04942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494951  Sterimol/B1: 2.02852  Sterimol/B2: 2.13911  Sterimol/B3: 2.50746
  Sterimol/B4: 8.34608  Sterimol/L: 15.4601 
 
 Surface and Volume Properties
  Accessible surface: 511.608  Positive charged surface: 283.353  Negative charged surface: 222.937  Volume: 272.875
  Hydrophobic surface: 387.146  Hydrophilic surface: 124.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.