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ENAMINE-ZINC01676550

 MMsINC code: MMs01243301
Type: Neutral
Formula: C4H5BrN2O2
SMILES:   BrC1CNC(=O)NC1=O
InChI:   InChI=1/C4H5BrN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193 g/mol  logS: -1.23401  SlogP: 0.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14151  Sterimol/B1: 2.36047  Sterimol/B2: 2.56129  Sterimol/B3: 3.19246
  Sterimol/B4: 5.28132  Sterimol/L: 9.70063 
 
 Surface and Volume Properties
  Accessible surface: 298.89  Positive charged surface: 142.455  Negative charged surface: 156.436  Volume: 123.875
  Hydrophobic surface: 60.0831  Hydrophilic surface: 238.8069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.