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PUBCHEM-ZINC05453960

 MMsINC code: MMs03273713
Type: Neutral
Formula: C8H13BrN2O2
SMILES:   BrC1CN(CC(C)C)C(=O)NC1=O
InChI:   InChI=1/C8H13BrN2O2/c1-5(2)3-11-4-6(9)7(12)10-8(11)13/h5-6H,3-4H2,1-2H3,(H,10,12,13)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.60837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.108 g/mol  logS: -1.85877  SlogP: 1.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156928  Sterimol/B1: 3.45982  Sterimol/B2: 3.7109  Sterimol/B3: 3.862
  Sterimol/B4: 4.203  Sterimol/L: 11.549 
 
 Surface and Volume Properties
  Accessible surface: 389.983  Positive charged surface: 206.727  Negative charged surface: 183.256  Volume: 196
  Hydrophobic surface: 164.815  Hydrophilic surface: 225.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.