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ASINEX-ZINC00826711

 MMsINC code: MMs00183319
Type: Neutral
Formula: C21H15N3O3
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H15N3O3/c25-18-12-8-16(9-13-18)21-22-19(14-4-2-1-3-5-14)20(23-21)15-6-10-17(11-7-15)24(26)27/h1-13,25H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -7.8934  SlogP: 5.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339076  Sterimol/B1: 2.68117  Sterimol/B2: 2.69904  Sterimol/B3: 3.44911
  Sterimol/B4: 10.0636  Sterimol/L: 17.1697 
 
 Surface and Volume Properties
  Accessible surface: 606.45  Positive charged surface: 300.826  Negative charged surface: 305.624  Volume: 332.875
  Hydrophobic surface: 451.089  Hydrophilic surface: 155.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.