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PUBCHEM-ZINC06494202

 MMsINC code: MMs03767077
Type: Neutral
Formula: C20H20FN3O4
SMILES:   FC=1C=CC2=NC(=O)C(=C2C=1C#CC(O)C(N)C(O)C)Cc1[nH]ccc1OC
InChI:   InChI=1/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-8,10,16,19,23,25-26H,9,22H2,1-2H3/t10-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.395 g/mol  logS: -3.65474  SlogP: 0.818278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150618  Sterimol/B1: 2.90459  Sterimol/B2: 5.26115  Sterimol/B3: 5.81634
  Sterimol/B4: 7.24667  Sterimol/L: 14.2252 
 
 Surface and Volume Properties
  Accessible surface: 598.894  Positive charged surface: 378.945  Negative charged surface: 219.949  Volume: 353.625
  Hydrophobic surface: 370.053  Hydrophilic surface: 228.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.