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CHEMBRIDGE-ZINC02490862

 MMsINC code: MMs00710823
Type: Tautomer
Formula: C17H18F3N3
SMILES:   FC(F)(F)c1ccccc1CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H18F3N3/c18-17(19,20)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)16-7-3-4-8-21-16/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.346 g/mol  logS: -3.23659  SlogP: 4.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111906  Sterimol/B1: 2.48428  Sterimol/B2: 3.67099  Sterimol/B3: 4.10297
  Sterimol/B4: 6.27738  Sterimol/L: 15.4038 
 
 Surface and Volume Properties
  Accessible surface: 528.176  Positive charged surface: 329.477  Negative charged surface: 198.698  Volume: 293.375
  Hydrophobic surface: 424.534  Hydrophilic surface: 103.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00710822
CHEMBRIDGE-ZINC02490862