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PUBCHEM-ZINC05885921

 MMsINC code: MMs03428963
Type: Tautomer
Formula: C18H16FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)/C(/O)=C/C(=O)c1nc([nH]n1)CC
InChI:   InChI=1/C18H16FN3O3/c1-2-17-20-18(22-21-17)15(24)10-14(23)16-8-7-13(25-16)9-11-3-5-12(19)6-4-11/h3-8,10,23H,2,9H2,1H3,(H,20,21,22)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.342 g/mol  logS: -4.26437  SlogP: 3.47174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471271  Sterimol/B1: 2.50073  Sterimol/B2: 4.39302  Sterimol/B3: 4.90292
  Sterimol/B4: 6.22335  Sterimol/L: 18.407 
 
 Surface and Volume Properties
  Accessible surface: 612.432  Positive charged surface: 371.195  Negative charged surface: 241.237  Volume: 311.5
  Hydrophobic surface: 442.609  Hydrophilic surface: 169.823
 
 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:


MMs03428960
PUBCHEM-ZINC05885921