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PUBCHEM-ZINC05113467

 MMsINC code: MMs03201721
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.35258 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: 0.0833159  Sterimol/B1: 2.36676  Sterimol/B2: 2.46602  Sterimol/B3: 3.04022
  Sterimol/B4: 3.16649  Sterimol/L: 10.4166 
 
 Surface and Volume Properties
  Accessible surface: 289.911  Positive charged surface: 231.001  Negative charged surface: 58.91  Volume: 108.625
  Hydrophobic surface: 128.862  Hydrophilic surface: 161.049
 
 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


MMs03201722
PUBCHEM-ZINC05113467