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ASINEX-ZINC00208793

MMsINC code: MMs00092691

Type: Neutral
Formula: C19H13N3O4
SMILES:   O(\N=C(/c1ccccc1)\c1ccncc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H13N3O4/c23-19(16-6-8-17(9-7-16)22(24)25)26-21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13H/b21-18-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.33 g/mol  logS: -5.28101  SlogP: 3.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195695  Sterimol/B1: 2.83916  Sterimol/B2: 2.8397  Sterimol/B3: 3.32582
  Sterimol/B4: 7.50131  Sterimol/L: 17.7873 
 
 Surface and Volume Properties
  Accessible surface: 573.752  Positive charged surface: 292.085  Negative charged surface: 281.667  Volume: 313.375
  Hydrophobic surface: 426.512  Hydrophilic surface: 147.24
 
 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.