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ENAMINE-ZINC04218265

 MMsINC code: MMs01535176
Type: Neutral
Formula: C20H14FN3O2
SMILES:   Fc1cc(ccc1)Cn1ncc2c1nc(cc2C(O)=O)-c1ccccc1
InChI:   InChI=1/C20H14FN3O2/c21-15-8-4-5-13(9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-6-2-1-3-7-14/h1-11H,12H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.349 g/mol  logS: -5.96799  SlogP: 4.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924997  Sterimol/B1: 2.62062  Sterimol/B2: 3.79897  Sterimol/B3: 3.92897
  Sterimol/B4: 9.69219  Sterimol/L: 15.1403 
 
 Surface and Volume Properties
  Accessible surface: 575.924  Positive charged surface: 308.817  Negative charged surface: 255.485  Volume: 315.875
  Hydrophobic surface: 452.578  Hydrophilic surface: 123.346
 
 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


MMs01535177
ENAMINE-ZINC04218265