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ENAMINE-ZINC02045479

 MMsINC code: MMs01247707
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193 g/mol  logS: -1.23401  SlogP: 0.0092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265576  Sterimol/B1: 2.57388  Sterimol/B2: 2.71795  Sterimol/B3: 4.65121
  Sterimol/B4: 5.1806  Sterimol/L: 7.94658 
 
 Surface and Volume Properties
  Accessible surface: 296.654  Positive charged surface: 138.059  Negative charged surface: 158.595  Volume: 122.625
  Hydrophobic surface: 64.0062  Hydrophilic surface: 232.6478
 
 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.