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CHEMBRIDGE-ZINC02921577

 MMsINC code: MMs00741513
Type: Neutral
Formula: C28H17N3O4
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1cc2c(-c3c(cc([N+](=O)[O-])cc3)C2
=O)cc1)-c1ccccc1
InChI:   InChI=1/C28H17N3O4/c32-20-10-6-17(7-11-20)28-29-25(16-4-2-1-3-5-16)26(30-28)18-8-12-21-22-13-9-19(31(34)35)15-24(22)27(33)23(21)14-18/h1-15,32H,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.461 g/mol  logS: -10.7471  SlogP: 6.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023172  Sterimol/B1: 2.49576  Sterimol/B2: 2.82223  Sterimol/B3: 3.54617
  Sterimol/B4: 11.2513  Sterimol/L: 20.8808 
 
 Surface and Volume Properties
  Accessible surface: 734.564  Positive charged surface: 353.362  Negative charged surface: 370.068  Volume: 417.75
  Hydrophobic surface: 531.901  Hydrophilic surface: 202.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.