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NANOSIN-ZINC01507816

 MMsINC code: MMs02195580
Type: Neutral
Formula: C20H17FN2O3
SMILES:   Fc1cc(OC)ccc1/C(=N/NC(=O)c1cc2c(cc1O)cccc2)/C
InChI:   InChI=1/C20H17FN2O3/c1-12(16-8-7-15(26-2)11-18(16)21)22-23-20(25)17-9-13-5-3-4-6-14(13)10-19(17)24/h3-11,24H,1-2H3,(H,23,25)/b22-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.365 g/mol  logS: -5.7056  SlogP: 3.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043083  Sterimol/B1: 2.43344  Sterimol/B2: 3.44856  Sterimol/B3: 3.54693
  Sterimol/B4: 9.64849  Sterimol/L: 14.6441 
 
 Surface and Volume Properties
  Accessible surface: 594.137  Positive charged surface: 350.172  Negative charged surface: 234.089  Volume: 324.875
  Hydrophobic surface: 489.287  Hydrophilic surface: 104.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02195581
NANOSIN-ZINC01507816