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PUBCHEM-ZINC05390866

 MMsINC code: MMs03255857
Type: Neutral
Formula: C10H6Br2N4
SMILES:   Brc1ccc(nc1)N=Nc1ncc(Br)cc1
InChI:   InChI=1/C10H6Br2N4/c11-7-1-3-9(13-5-7)15-16-10-4-2-8(12)6-14-10/h1-6H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.994 g/mol  logS: -3.5647  SlogP: 4.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68961e-07  Sterimol/B1: 2.16538  Sterimol/B2: 2.16724  Sterimol/B3: 2.84087
  Sterimol/B4: 4.84912  Sterimol/L: 16.8776 
 
 Surface and Volume Properties
  Accessible surface: 478.926  Positive charged surface: 192.076  Negative charged surface: 286.85  Volume: 230.625
  Hydrophobic surface: 436.628  Hydrophilic surface: 42.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.