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ASINEX-ZINC04217814

 MMsINC code: MMs00318746
Type: Neutral
Formula: C17H16F3N3O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)c2ncccc2C(O)=O)ccc1
InChI:   InChI=1/C17H16F3N3O2/c18-17(19,20)12-3-1-4-13(11-12)22-7-9-23(10-8-22)15-14(16(24)25)5-2-6-21-15/h1-6,11H,7-10H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.328 g/mol  logS: -3.26195  SlogP: 3.4367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838341  Sterimol/B1: 2.73263  Sterimol/B2: 2.85882  Sterimol/B3: 4.42201
  Sterimol/B4: 5.9482  Sterimol/L: 16.5918 
 
 Surface and Volume Properties
  Accessible surface: 554.187  Positive charged surface: 323.381  Negative charged surface: 230.806  Volume: 299.625
  Hydrophobic surface: 343.448  Hydrophilic surface: 210.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00318747
ASINEX-ZINC04217814