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PUBCHEM-ZINC01713470

 MMsINC code: MMs02819149
Type: Neutral
Formula: C5H5BrN2O2
SMILES:   BrC1=CNC(=O)N(C)C1=O
InChI:   InChI=1/C5H5BrN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.560394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.011 g/mol  logS: -1.46614  SlogP: 0.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306291  Sterimol/B1: 2.16879  Sterimol/B2: 2.51302  Sterimol/B3: 4.12435
  Sterimol/B4: 4.3887  Sterimol/L: 8.95785 
 
 Surface and Volume Properties
  Accessible surface: 316.791  Positive charged surface: 153.653  Negative charged surface: 163.138  Volume: 136.5
  Hydrophobic surface: 207.969  Hydrophilic surface: 108.822
 
 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.