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PUBCHEM-ZINC06037846

MMsINC code: MMs03507921

Type: Neutral
Formula: C3H7N
SMILES:   N1CC1C
InChI:   InChI=1/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 57.096 g/mol  logS: 0.16647  SlogP: -0.0219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.316099  Sterimol/B1: 2.51666  Sterimol/B2: 2.72448  Sterimol/B3: 2.98595
  Sterimol/B4: 3.17068  Sterimol/L: 7.22693 
 
 Surface and Volume Properties
  Accessible surface: 217.171  Positive charged surface: 137.714  Negative charged surface: 79.4568  Volume: 72.875
  Hydrophobic surface: 176.263  Hydrophilic surface: 40.908
 
 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


MMs03507922
PUBCHEM-ZINC06037846