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PUBCHEM-ZINC05882146

 MMsINC code: MMs03426939
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)/C(/O)=C\C(=O)c1nc([nH]n1)C(C)C
InChI:   InChI=1/C19H18FN3O3/c1-11(2)18-21-19(23-22-18)16(25)10-15(24)17-8-7-14(26-17)9-12-3-5-13(20)6-4-12/h3-8,10-11,24H,9H2,1-2H3,(H,21,22,23)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.46614  SlogP: 4.03277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683563  Sterimol/B1: 2.19346  Sterimol/B2: 3.85774  Sterimol/B3: 3.99565
  Sterimol/B4: 8.1554  Sterimol/L: 18.0894 
 
 Surface and Volume Properties
  Accessible surface: 635.169  Positive charged surface: 378.067  Negative charged surface: 257.102  Volume: 326.875
  Hydrophobic surface: 460.351  Hydrophilic surface: 174.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03426935
PUBCHEM-ZINC05882146