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ASINEX-ZINC00704887

 MMsINC code: MMs00149253
Type: Neutral
Formula: C23H16N2O5
SMILES:   O=C1N(C(=O)c2c1cc([N+](=O)[O-])cc2)c1cc(ccc1)C(=O)c1cc(C)c(c
c1)C
InChI:   InChI=1/C23H16N2O5/c1-13-6-7-16(10-14(13)2)21(26)15-4-3-5-17(11-15)24-22(27)19-9-8-18(25(29)30)12-20(19)23(24)28/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.39 g/mol  logS: -7.56947  SlogP: 4.24324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198454  Sterimol/B1: 2.49705  Sterimol/B2: 4.21329  Sterimol/B3: 4.45839
  Sterimol/B4: 5.11559  Sterimol/L: 20.7948 
 
 Surface and Volume Properties
  Accessible surface: 636.385  Positive charged surface: 296.534  Negative charged surface: 339.851  Volume: 357.75
  Hydrophobic surface: 450.266  Hydrophilic surface: 186.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.