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CHEMBLOCK-ZINC00080346

 MMsINC code: MMs00494617
Type: Neutral
Formula: C14H11NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -5.04929  SlogP: 3.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.09237e-07  Sterimol/B1: 2.09968  Sterimol/B2: 2.1  Sterimol/B3: 3.73416
  Sterimol/B4: 4.01  Sterimol/L: 15.8181 
 
 Surface and Volume Properties
  Accessible surface: 455.759  Positive charged surface: 188.459  Negative charged surface: 267.3  Volume: 220.75
  Hydrophobic surface: 372.74  Hydrophilic surface: 83.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.