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PUBCHEM-ZINC06068622

 MMsINC code: MMs03521489
Type: Neutral
Formula: C7H9BrN2O2
SMILES:   BrCCC=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C7H9BrN2O2/c1-4-5(2-3-8)6(11)10-7(12)9-4/h2-3H2,1H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.065 g/mol  logS: -1.70425  SlogP: 0.8848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111912  Sterimol/B1: 2.20267  Sterimol/B2: 2.67191  Sterimol/B3: 3.02466
  Sterimol/B4: 6.48479  Sterimol/L: 11.9531 
 
 Surface and Volume Properties
  Accessible surface: 364.716  Positive charged surface: 169.127  Negative charged surface: 195.588  Volume: 170.625
  Hydrophobic surface: 124.563  Hydrophilic surface: 240.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.