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MAYBRIDGE-ZINC00621839

 MMsINC code: MMs02147545
Type: Neutral
Formula: C21H15N3O3
SMILES:   O(c1ccccc1)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChI:   InChI=1/C21H15N3O3/c1-4-10-16(11-5-1)25-19-22-20(26-17-12-6-2-7-13-17)24-21(23-19)27-18-14-8-3-9-15-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -7.60355  SlogP: 5.2485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148225  Sterimol/B1: 3.45232  Sterimol/B2: 3.97079  Sterimol/B3: 4.47211
  Sterimol/B4: 9.97696  Sterimol/L: 14.73 
 
 Surface and Volume Properties
  Accessible surface: 641.698  Positive charged surface: 356.425  Negative charged surface: 285.272  Volume: 336.375
  Hydrophobic surface: 602.512  Hydrophilic surface: 39.186
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.