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CHEMDIV-ZINC06748975

 MMsINC code: MMs01011396
Type: Neutral
Formula: C20H14FN3O3
SMILES:   Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccccc1OC
InChI:   InChI=1/C20H14FN3O3/c1-27-16-5-3-2-4-13(16)15-10-14(20(25)26)17-18(23-24-19(17)22-15)11-6-8-12(21)9-7-11/h2-10H,1H3,(H,25,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.348 g/mol  logS: -6.75164  SlogP: 4.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231643  Sterimol/B1: 2.49383  Sterimol/B2: 2.83267  Sterimol/B3: 3.25523
  Sterimol/B4: 7.58462  Sterimol/L: 17.1405 
 
 Surface and Volume Properties
  Accessible surface: 577.704  Positive charged surface: 337.467  Negative charged surface: 228.856  Volume: 322.375
  Hydrophobic surface: 422.24  Hydrophilic surface: 155.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01011397
CHEMDIV-ZINC06748975