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PUBCHEM-ZINC06384995

 MMsINC code: MMs03699267
Type: Neutral
Formula: C7H10BrN
SMILES:   BrC1N(C=CC=C1)CC
InChI:   InChI=1/C7H10BrN/c1-2-9-6-4-3-5-7(9)8/h3-7H,2H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.068 g/mol  logS: -1.71713  SlogP: 2.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153401  Sterimol/B1: 3.18585  Sterimol/B2: 3.6797  Sterimol/B3: 3.70582
  Sterimol/B4: 4.07026  Sterimol/L: 10.1277 
 
 Surface and Volume Properties
  Accessible surface: 334.518  Positive charged surface: 183.949  Negative charged surface: 150.569  Volume: 157.375
  Hydrophobic surface: 217.721  Hydrophilic surface: 116.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.