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CHEMBRIDGE-ZINC04866129

 MMsINC code: MMs00805225
Type: Neutral
Formula: C12H16F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)NCCN1CCOCC1
InChI:   InChI=1/C12H16F3N3O/c13-12(14,15)10-1-2-11(17-9-10)16-3-4-18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.274 g/mol  logS: -1.48038  SlogP: 2.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356763  Sterimol/B1: 2.79426  Sterimol/B2: 2.98653  Sterimol/B3: 3.59125
  Sterimol/B4: 4.49884  Sterimol/L: 15.9605 
 
 Surface and Volume Properties
  Accessible surface: 487.408  Positive charged surface: 324.984  Negative charged surface: 162.424  Volume: 240.75
  Hydrophobic surface: 322.105  Hydrophilic surface: 165.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00805226
CHEMBRIDGE-ZINC04866129