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PUBCHEM-ZINC03870968

 MMsINC code: MMs03080073
Type: Neutral
Formula: C6HBr4N3
SMILES:   Brc1c(Br)c(Br)c2[nH]nnc2c1Br
InChI:   InChI=1/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.711 g/mol  logS: -5.51822  SlogP: 4.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03314e-06  Sterimol/B1: 2.16559  Sterimol/B2: 2.17339  Sterimol/B3: 4.21039
  Sterimol/B4: 6.33547  Sterimol/L: 10.3947 
 
 Surface and Volume Properties
  Accessible surface: 401.132  Positive charged surface: 54.5305  Negative charged surface: 346.601  Volume: 213.75
  Hydrophobic surface: 312.092  Hydrophilic surface: 89.04
 
 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.