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KEYORGANICS-ZINC01399562

 MMsINC code: MMs02105579
Type: Neutral
Formula: C19H15F3N4O2
SMILES:   FC(F)(F)c1nc(ncc1C(=O)NCc1cc(OC)ccc1)-c1ncccc1
InChI:   InChI=1/C19H15F3N4O2/c1-28-13-6-4-5-12(9-13)10-25-18(27)14-11-24-17(15-7-2-3-8-23-15)26-16(14)19(20,21)22/h2-9,11H,10H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.349 g/mol  logS: -4.85794  SlogP: 4.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412701  Sterimol/B1: 2.38908  Sterimol/B2: 3.0949  Sterimol/B3: 5.51556
  Sterimol/B4: 7.75292  Sterimol/L: 18.9132 
 
 Surface and Volume Properties
  Accessible surface: 631.055  Positive charged surface: 385.646  Negative charged surface: 245.408  Volume: 330.5
  Hydrophobic surface: 458.431  Hydrophilic surface: 172.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.