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ASINEX-ZINC00190182

MMsINC code: MMs00088523

Type: Ionized
Formula: C15H11N2O5-
SMILES:   O=C(Nc1ccccc1C)c1ccc([N+](=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C15H12N2O5/c1-9-4-2-3-5-13(9)16-14(18)11-7-6-10(17(21)22)8-12(11)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.262 g/mol  logS: -4.53542  SlogP: 1.51902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233304  Sterimol/B1: 2.292  Sterimol/B2: 2.29482  Sterimol/B3: 4.09059
  Sterimol/B4: 6.42445  Sterimol/L: 15.9579 
 
 Surface and Volume Properties
  Accessible surface: 485.811  Positive charged surface: 212.471  Negative charged surface: 273.34  Volume: 258.5
  Hydrophobic surface: 315.16  Hydrophilic surface: 170.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00088522
ASINEX-ZINC00190182