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PUBCHEM-ZINC05113938

 MMsINC code: MMs03202025
Type: Neutral
Formula: C5H12F2N2
SMILES:   FC(F)C(N)CCCN
InChI:   InChI=1/C5H12F2N2/c6-5(7)4(9)2-1-3-8/h4-5H,1-3,8-9H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.161 g/mol  logS: 0.09509  SlogP: 0.7376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114446  Sterimol/B1: 2.71735  Sterimol/B2: 3.05023  Sterimol/B3: 3.11579
  Sterimol/B4: 3.45453  Sterimol/L: 10.9441 
 
 Surface and Volume Properties
  Accessible surface: 321.348  Positive charged surface: 229.075  Negative charged surface: 92.2731  Volume: 129.75
  Hydrophobic surface: 133.092  Hydrophilic surface: 188.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03202026
PUBCHEM-ZINC05113938