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PUBCHEM-ZINC05848499

 MMsINC code: MMs03415248
Type: Neutral
Formula: C5H10IN
SMILES:   IC1CCCNC1
InChI:   InChI=1/C5H10IN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.44594 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: 0.263623  Sterimol/B1: 2.64694  Sterimol/B2: 2.70236  Sterimol/B3: 3.04742
  Sterimol/B4: 4.64699  Sterimol/L: 9.69799 
 
 Surface and Volume Properties
  Accessible surface: 307.664  Positive charged surface: 192.139  Negative charged surface: 115.526  Volume: 133.375
  Hydrophobic surface: 275.17  Hydrophilic surface: 32.494
 
 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


MMs03415249
PUBCHEM-ZINC05848499