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IBS-ZINC03882798

 MMsINC code: MMs01871962
Type: Neutral
Formula: C6H15BrN2
SMILES:   BrCCNCCN(C)C
InChI:   InChI=1/C6H15BrN2/c1-9(2)6-5-8-4-3-7/h8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.104 g/mol  logS: -0.3489  SlogP: 0.5325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672884  Sterimol/B1: 2.41917  Sterimol/B2: 2.73465  Sterimol/B3: 3.01564
  Sterimol/B4: 4.28629  Sterimol/L: 13.4205 
 
 Surface and Volume Properties
  Accessible surface: 388.553  Positive charged surface: 284.594  Negative charged surface: 103.959  Volume: 172.25
  Hydrophobic surface: 270.598  Hydrophilic surface: 117.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01871964
IBS-ZINC03882798


MMs01871963
IBS-ZINC03882798