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PUBCHEM-ZINC05113457

 MMsINC code: MMs03201709
Type: Neutral
Formula: C4H11FN2
SMILES:   FC(CCN)CN
InChI:   InChI=1/C4H11FN2/c5-4(3-7)1-2-6/h4H,1-3,6-7H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.30822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.144 g/mol  logS: 0.50128  SlogP: 0.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775805  Sterimol/B1: 2.46228  Sterimol/B2: 2.54316  Sterimol/B3: 2.87556
  Sterimol/B4: 3.39047  Sterimol/L: 10.414 
 
 Surface and Volume Properties
  Accessible surface: 288.455  Positive charged surface: 231.894  Negative charged surface: 56.5613  Volume: 108.75
  Hydrophobic surface: 131.229  Hydrophilic surface: 157.226
 
 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


MMs03201710
PUBCHEM-ZINC05113457