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NCID-ZINC01604086

 MMsINC code: MMs02256597
Type: Tautomer
Formula: C8H14BrN
SMILES:   BrCCN(CC=C)CC=C
InChI:   InChI=1/C8H14BrN/c1-3-6-10(7-4-2)8-5-9/h3-4H,1-2,5-8H2

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Potential Energy
Epot(MMFF94)=31.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.111 g/mol  logS: -1.57442  SlogP: 2.0553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149562  Sterimol/B1: 2.55993  Sterimol/B2: 2.61765  Sterimol/B3: 3.17759
  Sterimol/B4: 6.69976  Sterimol/L: 11.4956 
 
 Surface and Volume Properties
  Accessible surface: 388.545  Positive charged surface: 201.196  Negative charged surface: 187.349  Volume: 183.75
  Hydrophobic surface: 187.787  Hydrophilic surface: 200.758
 
 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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Parent related molecule:


MMs02256596
NCID-ZINC01604086