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PUBCHEM-ZINC05113425

 MMsINC code: MMs03201680
Type: Neutral
Formula: C7H17F2N3
SMILES:   FC(F)(CCN)CNCCCN
InChI:   InChI=1/C7H17F2N3/c8-7(9,2-4-11)6-12-5-1-3-10/h12H,1-6,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.23 g/mol  logS: 0.15292  SlogP: 0.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346664  Sterimol/B1: 2.41055  Sterimol/B2: 2.60629  Sterimol/B3: 2.65841
  Sterimol/B4: 3.09429  Sterimol/L: 15.3428 
 
 Surface and Volume Properties
  Accessible surface: 414.276  Positive charged surface: 322.183  Negative charged surface: 92.0936  Volume: 179.125
  Hydrophobic surface: 213.583  Hydrophilic surface: 200.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03201681
PUBCHEM-ZINC05113425