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PUBCHEM-ZINC05839803

 MMsINC code: MMs03410106
Type: Neutral
Formula: C4H8N-
SMILES:   [NH-]C1CCC1
InChI:   InChI=1/C4H8N/c5-4-2-1-3-4/h4-5H,1-3H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 70.115 g/mol  logS: -0.06044  SlogP: 0.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446556  Sterimol/B1: 2.55687  Sterimol/B2: 3.01828  Sterimol/B3: 3.31867
  Sterimol/B4: 3.62656  Sterimol/L: 7.45945 
 
 Surface and Volume Properties
  Accessible surface: 238.752  Positive charged surface: 27.5744  Negative charged surface: 29.8444  Volume: 84.5
  Hydrophobic surface: 185.925  Hydrophilic surface: 52.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  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: no related molecules available.