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NCID-ZINC01722364

 MMsINC code: MMs02346862
Type: Neutral
Formula: C5H5BrCl2N4
SMILES:   BrCCNc1nc(Cl)nc(Cl)n1
InChI:   InChI=1/C5H5BrCl2N4/c6-1-2-9-5-11-3(7)10-4(8)12-5/h1-2H2,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-43.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.933 g/mol  logS: -4.61399  SlogP: 1.9852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284435  Sterimol/B1: 2.37523  Sterimol/B2: 2.37536  Sterimol/B3: 4.52572
  Sterimol/B4: 4.67687  Sterimol/L: 12.8067 
 
 Surface and Volume Properties
  Accessible surface: 408.503  Positive charged surface: 128.382  Negative charged surface: 280.121  Volume: 181.375
  Hydrophobic surface: 222.618  Hydrophilic surface: 185.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.