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CHEMBRIDGE-ZINC04867750

MMsINC code: MMs00806023

Type: Neutral
Formula: C19H18FN3O3
SMILES:   Fc1ccc(NC(=O)CCc2onc(n2)-c2ccccc2OCC)cc1
InChI:   InChI=1/C19H18FN3O3/c1-2-25-16-6-4-3-5-15(16)19-22-18(26-23-19)12-11-17(24)21-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -5.76968  SlogP: 3.84567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296036  Sterimol/B1: 1.99404  Sterimol/B2: 3.18334  Sterimol/B3: 3.764
  Sterimol/B4: 8.8026  Sterimol/L: 19.5732 
 
 Surface and Volume Properties
  Accessible surface: 635.595  Positive charged surface: 386.469  Negative charged surface: 249.127  Volume: 327.25
  Hydrophobic surface: 527.832  Hydrophilic surface: 107.763
 
 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.