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NCID-ZINC01857767

 MMsINC code: MMs02372651
Type: Neutral
Formula: C16H12FN3O2
SMILES:   Fc1ccc(cc1)CNc1nc2c(nc1C(O)=O)cccc2
InChI:   InChI=1/C16H12FN3O2/c17-11-7-5-10(6-8-11)9-18-15-14(16(21)22)19-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.289 g/mol  logS: -2.977  SlogP: 3.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531548  Sterimol/B1: 3.63796  Sterimol/B2: 3.6385  Sterimol/B3: 3.75841
  Sterimol/B4: 6.75685  Sterimol/L: 16.4907 
 
 Surface and Volume Properties
  Accessible surface: 526.677  Positive charged surface: 293.268  Negative charged surface: 233.408  Volume: 265.5
  Hydrophobic surface: 380.742  Hydrophilic surface: 145.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02372652
NCID-ZINC01857767