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CHEMBLOCK-ZINC06668049

 MMsINC code: MMs00582204
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1ccc(cc1)-c1nn(-c2ccc(OC)cc2)c(O)c1
InChI:   InChI=1/C17H16N2O3/c1-21-14-7-3-12(4-8-14)16-11-17(20)19(18-16)13-5-9-15(22-2)10-6-13/h3-11,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.98404  SlogP: 3.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148635  Sterimol/B1: 2.80492  Sterimol/B2: 3.03321  Sterimol/B3: 4.05993
  Sterimol/B4: 4.89337  Sterimol/L: 19.6986 
 
 Surface and Volume Properties
  Accessible surface: 556.873  Positive charged surface: 361.254  Negative charged surface: 195.618  Volume: 283.75
  Hydrophobic surface: 476.092  Hydrophilic surface: 80.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.