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PUBCHEM-ZINC05882146

 MMsINC code: MMs03426935
Type: Neutral
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/h3-8,10-11,25H,9H2,1-2H3,(H,21,22,23)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1622 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: 0.0393401  Sterimol/B1: 2.90841  Sterimol/B2: 4.36229  Sterimol/B3: 5.32008
  Sterimol/B4: 5.32965  Sterimol/L: 18.8823 
 
 Surface and Volume Properties
  Accessible surface: 638.903  Positive charged surface: 371.059  Negative charged surface: 267.843  Volume: 328.625
  Hydrophobic surface: 467.054  Hydrophilic surface: 171.849
 
 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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Ions/Tautomers related molecules


MMs03426936
PUBCHEM-ZINC05882146


MMs03426937
PUBCHEM-ZINC05882146


MMs03426938
PUBCHEM-ZINC05882146


MMs03426939
PUBCHEM-ZINC05882146