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IBS-ZINC05345851

 MMsINC code: MMs01941546
Type: Neutral
Formula: C14H12FN3O
SMILES:   Fc1ccc(Nc2ncnc3oc(C)c(c23)C)cc1
InChI:   InChI=1/C14H12FN3O/c1-8-9(2)19-14-12(8)13(16-7-17-14)18-11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=53.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.268 g/mol  logS: -5.19799  SlogP: 3.72234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291461  Sterimol/B1: 2.03923  Sterimol/B2: 2.5505  Sterimol/B3: 2.84979
  Sterimol/B4: 7.22087  Sterimol/L: 14.8801 
 
 Surface and Volume Properties
  Accessible surface: 462.958  Positive charged surface: 267.513  Negative charged surface: 190.143  Volume: 236.75
  Hydrophobic surface: 371.159  Hydrophilic surface: 91.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.