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ASINEX-ZINC00039487

 MMsINC code: MMs00062406
Type: Neutral
Formula: C6H3Br2N3O
SMILES:   Brc1cc(Br)c2nonc2c1N
InChI:   InChI=1/C6H3Br2N3O/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.918 g/mol  logS: -3.74119  SlogP: 2.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.35728e-07  Sterimol/B1: 2.16605  Sterimol/B2: 2.16625  Sterimol/B3: 2.89161
  Sterimol/B4: 6.01115  Sterimol/L: 9.91739 
 
 Surface and Volume Properties
  Accessible surface: 354.653  Positive charged surface: 108.179  Negative charged surface: 246.474  Volume: 169.25
  Hydrophobic surface: 215.896  Hydrophilic surface: 138.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.