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NCID-ZINC01716333

 MMsINC code: MMs02341959
Type: Neutral
Formula: C5H10BrN
SMILES:   BrN1CCCCC1
InChI:   InChI=1/C5H10BrN/c6-7-4-2-1-3-5-7/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.476078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.046 g/mol  logS: -1.21109  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275082  Sterimol/B1: 2.57199  Sterimol/B2: 3.13321  Sterimol/B3: 3.62411
  Sterimol/B4: 3.62433  Sterimol/L: 9.31658 
 
 Surface and Volume Properties
  Accessible surface: 299.762  Positive charged surface: 271.466  Negative charged surface: 28.2968  Volume: 128.75
  Hydrophobic surface: 297.226  Hydrophilic surface: 2.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.