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CHEMDIV-ZINC00109960

MMsINC code: MMs00833343

Type: Neutral
Formula: C18H15FN2O2
SMILES:   Fc1cc(Nc2ncc(c3c2cccc3)C(OC)=O)ccc1C
InChI:   InChI=1/C18H15FN2O2/c1-11-7-8-12(9-16(11)19)21-17-14-6-4-3-5-13(14)15(10-20-17)18(22)23-2/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.328 g/mol  logS: -4.77338  SlogP: 4.21252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251538  Sterimol/B1: 2.90934  Sterimol/B2: 2.93675  Sterimol/B3: 4.62547
  Sterimol/B4: 7.58517  Sterimol/L: 15.0461 
 
 Surface and Volume Properties
  Accessible surface: 537.79  Positive charged surface: 340.651  Negative charged surface: 187.404  Volume: 290.875
  Hydrophobic surface: 486.278  Hydrophilic surface: 51.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.