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NCID-ZINC01697203

 MMsINC code: MMs02327820
Type: Neutral
Formula: C8H11BrN2O2
SMILES:   BrC1=CN(CCC)C(=O)N(C)C1=O
InChI:   InChI=1/C8H11BrN2O2/c1-3-4-11-5-6(9)7(12)10(2)8(11)13/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.88032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.092 g/mol  logS: -1.88913  SlogP: 1.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696232  Sterimol/B1: 2.4148  Sterimol/B2: 3.06221  Sterimol/B3: 3.27845
  Sterimol/B4: 6.28385  Sterimol/L: 11.2767 
 
 Surface and Volume Properties
  Accessible surface: 398.193  Positive charged surface: 227.128  Negative charged surface: 171.065  Volume: 190.25
  Hydrophobic surface: 313.301  Hydrophilic surface: 84.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.