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IBS-ZINC04853084

 MMsINC code: MMs01901410
Type: Neutral
Formula: C24H16N2O5
SMILES:   O=C/1N(C(=C\C\1=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccc(cc1)
C(O)=O
InChI:   InChI=1/C24H16N2O5/c27-23-19(14-16-6-10-21(11-7-16)26(30)31)15-22(17-4-2-1-3-5-17)25(23)20-12-8-18(9-13-20)24(28)29/h1-15H,(H,28,29)/b19-14+

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Potential Energy
Epot(MMFF94)=175.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.401 g/mol  logS: -7.01203  SlogP: 4.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536444  Sterimol/B1: 2.46193  Sterimol/B2: 3.44147  Sterimol/B3: 3.50957
  Sterimol/B4: 8.90766  Sterimol/L: 19.9025 
 
 Surface and Volume Properties
  Accessible surface: 658.271  Positive charged surface: 317.325  Negative charged surface: 340.945  Volume: 374.375
  Hydrophobic surface: 439.808  Hydrophilic surface: 218.463
 
 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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Ions/Tautomers related molecules


MMs01901411
IBS-ZINC04853084