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PUBCHEM-ZINC06910299

 MMsINC code: MMs03900330
Type: Neutral
Formula: C8H9BrN2O
SMILES:   Brc1cccnc1NC(=O)CC
InChI:   InChI=1/C8H9BrN2O/c1-2-7(12)11-8-6(9)4-3-5-10-8/h3-5H,2H2,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.077 g/mol  logS: -1.93961  SlogP: 2.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181153  Sterimol/B1: 2.37466  Sterimol/B2: 2.376  Sterimol/B3: 3.53177
  Sterimol/B4: 5.77811  Sterimol/L: 12.2382 
 
 Surface and Volume Properties
  Accessible surface: 387.782  Positive charged surface: 215.978  Negative charged surface: 171.805  Volume: 177.875
  Hydrophobic surface: 316.589  Hydrophilic surface: 71.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.