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NCID-ZINC04972214

 MMsINC code: MMs02420909
Type: Neutral
Formula: C5H6Br2N2O2
SMILES:   BrN1C(=O)C(CN(Br)C1=O)C
InChI:   InChI=1/C5H6Br2N2O2/c1-3-2-8(6)5(11)9(7)4(3)10/h3H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.923 g/mol  logS: -2.42309  SlogP: 1.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109598  Sterimol/B1: 2.74622  Sterimol/B2: 3.06472  Sterimol/B3: 4.84598
  Sterimol/B4: 4.96877  Sterimol/L: 9.16605 
 
 Surface and Volume Properties
  Accessible surface: 359.519  Positive charged surface: 296.246  Negative charged surface: 63.2736  Volume: 170.5
  Hydrophobic surface: 277.99  Hydrophilic surface: 81.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.