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SIAL-ZINC05286147

 MMsINC code: MMs03927604
Type: Neutral
Formula: C6H3Br2N3
SMILES:   Brc1cc2nn[nH]c2cc1Br
InChI:   InChI=1/C6H3Br2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.919 g/mol  logS: -3.33744  SlogP: 2.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.22774e-07  Sterimol/B1: 2.16445  Sterimol/B2: 2.17245  Sterimol/B3: 2.53948
  Sterimol/B4: 5.69953  Sterimol/L: 10.4084 
 
 Surface and Volume Properties
  Accessible surface: 345.93  Positive charged surface: 86.4877  Negative charged surface: 259.443  Volume: 164
  Hydrophobic surface: 241.158  Hydrophilic surface: 104.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.