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ASINEX-ZINC00102115

 MMsINC code: MMs00075166
Type: Neutral
Formula: C21H16N2O3
SMILES:   O=C1N(OCc2ccccc2)c2c([N+]([O-])=C1c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2O3/c24-21-20(17-11-5-2-6-12-17)22(25)18-13-7-8-14-19(18)23(21)26-15-16-9-3-1-4-10-16/h1-14H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -6.20911  SlogP: 4.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017648  Sterimol/B1: 2.3191  Sterimol/B2: 3.10649  Sterimol/B3: 3.66895
  Sterimol/B4: 8.794  Sterimol/L: 16.7007 
 
 Surface and Volume Properties
  Accessible surface: 583.52  Positive charged surface: 290.045  Negative charged surface: 293.475  Volume: 326.125
  Hydrophobic surface: 524.499  Hydrophilic surface: 59.021
 
 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.