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PUBCHEM-ZINC05835675

 MMsINC code: MMs03407880
Type: Neutral
Formula: C18H20F3N3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(CF)(CF)C)cc1N1CC(N)CC1
InChI:   InChI=1/C18H20F3N3O3/c1-18(8-19,9-20)24-7-12(17(26)27)16(25)11-4-13(21)15(5-14(11)24)23-3-2-10(22)6-23/h4-5,7,10H,2-3,6,8-9,22H2,1H3,(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.37 g/mol  logS: -3.28299  SlogP: 2.032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102398  Sterimol/B1: 2.45822  Sterimol/B2: 3.86809  Sterimol/B3: 3.90143
  Sterimol/B4: 8.45573  Sterimol/L: 15.2984 
 
 Surface and Volume Properties
  Accessible surface: 563.422  Positive charged surface: 349.259  Negative charged surface: 214.163  Volume: 323.125
  Hydrophobic surface: 284.718  Hydrophilic surface: 278.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.