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ENAMINE-ZINC06051763

 MMsINC code: MMs01651601
Type: Neutral
Formula: C21H14F3N3O2
SMILES:   FC(F)(F)c1ccccc1-n1nc(c2c1nc(cc2C(O)=O)-c1ccccc1)C
InChI:   InChI=1/C21H14F3N3O2/c1-12-18-14(20(28)29)11-16(13-7-3-2-4-8-13)25-19(18)27(26-12)17-10-6-5-9-15(17)21(22,23)24/h2-11H,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.356 g/mol  logS: -7.09891  SlogP: 5.42442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114461  Sterimol/B1: 2.57352  Sterimol/B2: 2.70329  Sterimol/B3: 2.94569
  Sterimol/B4: 9.9527  Sterimol/L: 15.3642 
 
 Surface and Volume Properties
  Accessible surface: 580.304  Positive charged surface: 259.689  Negative charged surface: 309.639  Volume: 336.875
  Hydrophobic surface: 410.958  Hydrophilic surface: 169.346
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01651602
ENAMINE-ZINC06051763