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NANOSIN-ZINC01507405

 MMsINC code: MMs02195451
Type: Neutral
Formula: C19H14N2O4
SMILES:   O1C(=N\C(=C\c2oc(cc2)C)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C19H14N2O4/c1-11-8-9-14(23-11)10-15-19(22)24-18(20-15)16-12(2)25-21-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.331 g/mol  logS: -6.47689  SlogP: 3.89594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962691  Sterimol/B1: 2.27639  Sterimol/B2: 5.44919  Sterimol/B3: 5.98528
  Sterimol/B4: 7.06006  Sterimol/L: 15.1781 
 
 Surface and Volume Properties
  Accessible surface: 583.871  Positive charged surface: 299.468  Negative charged surface: 284.402  Volume: 308
  Hydrophobic surface: 500.568  Hydrophilic surface: 83.303
 
 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.