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CHEMBLOCK-ZINC04299050

 MMsINC code: MMs00547157
Type: Tautomer
Formula: C11H14F3N3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCC(N)CC1
InChI:   InChI=1/C11H14F3N3/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17/h1-2,7,9H,3-6,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.248 g/mol  logS: -1.6657  SlogP: 2.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495411  Sterimol/B1: 2.43611  Sterimol/B2: 2.64054  Sterimol/B3: 3.3468
  Sterimol/B4: 4.87143  Sterimol/L: 13.8949 
 
 Surface and Volume Properties
  Accessible surface: 430.285  Positive charged surface: 266.564  Negative charged surface: 163.72  Volume: 211.75
  Hydrophobic surface: 248.028  Hydrophilic surface: 182.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00547156
CHEMBLOCK-ZINC04299050