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PUBCHEM-ZINC03795937

 MMsINC code: MMs03076416
Type: Neutral
Formula: C19H20F3N3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC(F)F)c1N1CC(NCC1)C
InChI:   InChI=1/C19H20F3N3O4/c1-9-7-24(5-4-23-9)15-13(20)6-11-14(17(15)29-19(21)22)25(10-2-3-10)8-12(16(11)26)18(27)28/h6,8-10,19,23H,2-5,7H2,1H3,(H,27,28)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.38 g/mol  logS: -3.19605  SlogP: 2.7787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957993  Sterimol/B1: 2.37108  Sterimol/B2: 5.21959  Sterimol/B3: 5.2252
  Sterimol/B4: 5.97479  Sterimol/L: 15.866 
 
 Surface and Volume Properties
  Accessible surface: 574.033  Positive charged surface: 373.386  Negative charged surface: 200.647  Volume: 342.625
  Hydrophobic surface: 321.568  Hydrophilic surface: 252.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.