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CHEMBRIDGE-ZINC00293540

 MMsINC code: MMs00602642
Type: Neutral
Formula: C16H12N2O4
SMILES:   O1C(=O)/C(/N=C1C)=C\c1ccc(cc1)\C=C\1/N=C(OC/1=O)C
InChI:   InChI=1/C16H12N2O4/c1-9-17-13(15(19)21-9)7-11-3-5-12(6-4-11)8-14-16(20)22-10(2)18-14/h3-8H,1-2H3/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -5.20806  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150281  Sterimol/B1: 2.528  Sterimol/B2: 2.87438  Sterimol/B3: 3.76535
  Sterimol/B4: 3.8396  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 523.752  Positive charged surface: 304.101  Negative charged surface: 219.651  Volume: 266.375
  Hydrophobic surface: 367.143  Hydrophilic surface: 156.609
 
 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.