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NCID-ZINC01592685

 MMsINC code: MMs02247137
Type: Neutral
Formula: C4H10BrN
SMILES:   BrCCCCN
InChI:   InChI=1/C4H10BrN/c5-3-1-2-4-6/h1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.44397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.035 g/mol  logS: -0.77897  SlogP: 1.1202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100091  Sterimol/B1: 2.24769  Sterimol/B2: 2.46326  Sterimol/B3: 2.64727
  Sterimol/B4: 3.29456  Sterimol/L: 10.8562 
 
 Surface and Volume Properties
  Accessible surface: 309.272  Positive charged surface: 191.969  Negative charged surface: 117.304  Volume: 122.625
  Hydrophobic surface: 146.503  Hydrophilic surface: 162.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02247138
NCID-ZINC01592685