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IBS-ZINC00544147

MMsINC code: MMs01751868

Type: Neutral
Formula: C18H14F2N4
SMILES:   Fc1ccccc1CCNc1ncnc2c1[nH]c1c2cc(F)cc1
InChI:   InChI=1/C18H14F2N4/c19-12-5-6-15-13(9-12)16-17(24-15)18(23-10-22-16)21-8-7-11-3-1-2-4-14(11)20/h1-6,9-10,24H,7-8H2,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.334 g/mol  logS: -4.92017  SlogP: 4.04387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358647  Sterimol/B1: 2.42  Sterimol/B2: 4.15681  Sterimol/B3: 5.05807
  Sterimol/B4: 5.52095  Sterimol/L: 18.6827 
 
 Surface and Volume Properties
  Accessible surface: 568.722  Positive charged surface: 323.278  Negative charged surface: 238.933  Volume: 290.75
  Hydrophobic surface: 461.77  Hydrophilic surface: 106.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.