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CHEMBRIDGE-ZINC03876769

 MMsINC code: MMs00755376
Type: Tautomer
Formula: C18H10N2O4
SMILES:   OC=1c2c(ccc([N+](=O)[O-])c2)C(=O)C=1c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H10N2O4/c21-17-12-7-6-11(20(23)24)9-13(12)18(22)16(17)15-8-5-10-3-1-2-4-14(10)19-15/h1-9,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.288 g/mol  logS: -5.30127  SlogP: 3.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.19426e-07  Sterimol/B1: 2.09787  Sterimol/B2: 2.09826  Sterimol/B3: 3.92704
  Sterimol/B4: 4.99362  Sterimol/L: 17.5727 
 
 Surface and Volume Properties
  Accessible surface: 519  Positive charged surface: 226.013  Negative charged surface: 287.451  Volume: 277.375
  Hydrophobic surface: 354.046  Hydrophilic surface: 164.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00755375
CHEMBRIDGE-ZINC03876769