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PUBCHEM-ZINC03140714

 MMsINC code: MMs03000689
Type: Neutral
Formula: C4H10BrN
SMILES:   BrCC(N)CC
InChI:   InChI=1/C4H10BrN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.95759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.035 g/mol  logS: -0.90441  SlogP: 1.1186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20417  Sterimol/B1: 2.71617  Sterimol/B2: 3.04735  Sterimol/B3: 3.33561
  Sterimol/B4: 3.3464  Sterimol/L: 9.85773 
 
 Surface and Volume Properties
  Accessible surface: 297.579  Positive charged surface: 171.427  Negative charged surface: 126.152  Volume: 122.375
  Hydrophobic surface: 142.342  Hydrophilic surface: 155.237
 
 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


MMs03000690
PUBCHEM-ZINC03140714