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PUBCHEM-ZINC05828019

 MMsINC code: MMs03403600
Type: Neutral
Formula: C7H5BrN2O2
SMILES:   BrC1=CN(CC#C)C(=O)NC1=O
InChI:   InChI=1/C7H5BrN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h1,4H,3H2,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.45046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.033 g/mol  logS: -2.38479  SlogP: 0.516608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166406  Sterimol/B1: 2.32239  Sterimol/B2: 4.21  Sterimol/B3: 4.23435
  Sterimol/B4: 4.59197  Sterimol/L: 10.5842 
 
 Surface and Volume Properties
  Accessible surface: 364.577  Positive charged surface: 131.097  Negative charged surface: 233.48  Volume: 161.625
  Hydrophobic surface: 228.493  Hydrophilic surface: 136.084
 
 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.