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PUBCHEM-ZINC03140720

 MMsINC code: MMs03000691
Type: Neutral
Formula: C8H20BrN3
SMILES:   BrCCNCCCNCCCN
InChI:   InChI=1/C8H20BrN3/c9-3-8-12-7-2-6-11-5-1-4-10/h11-12H,1-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.12274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.173 g/mol  logS: -0.31285  SlogP: 0.2994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260083  Sterimol/B1: 2.21637  Sterimol/B2: 2.50019  Sterimol/B3: 2.5423
  Sterimol/B4: 3.21175  Sterimol/L: 18.2022 
 
 Surface and Volume Properties
  Accessible surface: 485.947  Positive charged surface: 356.818  Negative charged surface: 129.128  Volume: 220.875
  Hydrophobic surface: 286.866  Hydrophilic surface: 199.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03000692
PUBCHEM-ZINC03140720