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MAYBRIDGE-ZINC00153685

 MMsINC code: MMs02142453
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3ccc(OC)cc3)c2C)cc1
InChI:   InChI=1/C18H16FN3O2/c1-12-17(11-20-22(12)15-7-3-13(19)4-8-15)18(23)21-14-5-9-16(24-2)10-6-14/h3-11H,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -4.16753  SlogP: 3.58072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015401  Sterimol/B1: 2.24999  Sterimol/B2: 2.44178  Sterimol/B3: 3.27021
  Sterimol/B4: 5.87448  Sterimol/L: 19.521 
 
 Surface and Volume Properties
  Accessible surface: 569.145  Positive charged surface: 339.675  Negative charged surface: 229.47  Volume: 302
  Hydrophobic surface: 506.264  Hydrophilic surface: 62.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.