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NCID-ZINC00293542

 MMsINC code: MMs02213939
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)=97.7129 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: 0.0247244  Sterimol/B1: 2.49271  Sterimol/B2: 3.57339  Sterimol/B3: 3.64143
  Sterimol/B4: 4.93061  Sterimol/L: 17.1992 
 
 Surface and Volume Properties
  Accessible surface: 531.759  Positive charged surface: 298.991  Negative charged surface: 232.768  Volume: 266.625
  Hydrophobic surface: 365.279  Hydrophilic surface: 166.48
 
 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.