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CHEMBRIDGE-ZINC04867607

 MMsINC code: MMs00805946
Type: Neutral
Formula: C10H13F3N2
SMILES:   FC(F)(F)c1ccc(nc1)NCCCC
InChI:   InChI=1/C10H13F3N2/c1-2-3-6-14-9-5-4-8(7-15-9)10(11,12)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.222 g/mol  logS: -2.33521  SlogP: 3.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239547  Sterimol/B1: 2.3764  Sterimol/B2: 2.81424  Sterimol/B3: 3.55461
  Sterimol/B4: 3.60171  Sterimol/L: 14.7495 
 
 Surface and Volume Properties
  Accessible surface: 429.836  Positive charged surface: 250.129  Negative charged surface: 179.706  Volume: 194.625
  Hydrophobic surface: 254.044  Hydrophilic surface: 175.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00805947
CHEMBRIDGE-ZINC04867607