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ACROSORGANICS-ZINC03848693

MMsINC code: MMs00015261

Type: Neutral
Formula: C14H14N2O3
SMILES:   O(C)c1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3/b16-15-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.71173  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989717  Sterimol/B1: 2.51521  Sterimol/B2: 2.60249  Sterimol/B3: 2.90322
  Sterimol/B4: 4.88013  Sterimol/L: 18.0664 
 
 Surface and Volume Properties
  Accessible surface: 495.608  Positive charged surface: 315.999  Negative charged surface: 179.608  Volume: 248.125
  Hydrophobic surface: 449.585  Hydrophilic surface: 46.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.