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PUBCHEM-ZINC05849375

 MMsINC code: MMs03415820
Type: Neutral
Formula: C5H10IN
SMILES:   IC1CCCNC1
InChI:   InChI=1/C5H10IN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.06714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.046 g/mol  logS: -1.71813  SlogP: 1.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316345  Sterimol/B1: 2.69494  Sterimol/B2: 2.87794  Sterimol/B3: 3.13144
  Sterimol/B4: 4.36482  Sterimol/L: 9.55009 
 
 Surface and Volume Properties
  Accessible surface: 302.578  Positive charged surface: 185.638  Negative charged surface: 116.94  Volume: 134.5
  Hydrophobic surface: 274.787  Hydrophilic surface: 27.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03415821
PUBCHEM-ZINC05849375