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ANALYTICONDISCOVERY-ZINC08297183

 MMsINC code: MMs00039742
Type: Neutral
Formula: C18H14F2N2O3
SMILES:   Fc1cc(F)ccc1-c1cc2c(NC(=O)C3N(CC(O)C3)C2=O)cc1
InChI:   InChI=1/C18H14F2N2O3/c19-10-2-3-12(14(20)6-10)9-1-4-15-13(5-9)18(25)22-8-11(23)7-16(22)17(24)21-15/h1-6,11,16,23H,7-8H2,(H,21,24)/t11-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.317 g/mol  logS: -4.94036  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758743  Sterimol/B1: 3.05616  Sterimol/B2: 3.39127  Sterimol/B3: 3.76308
  Sterimol/B4: 6.18905  Sterimol/L: 15.8983 
 
 Surface and Volume Properties
  Accessible surface: 539.573  Positive charged surface: 305.529  Negative charged surface: 228.756  Volume: 291
  Hydrophobic surface: 395.233  Hydrophilic surface: 144.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.