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IBS-ZINC00495190

 MMsINC code: MMs01739634
Type: Tautomer
Formula: C6H4BrN3
SMILES:   Brc1cc2[nH]cnc2nc1
InChI:   InChI=1/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.023 g/mol  logS: -2.87389  SlogP: 1.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.7984e-07  Sterimol/B1: 2.16584  Sterimol/B2: 2.16616  Sterimol/B3: 2.56457
  Sterimol/B4: 4.6224  Sterimol/L: 10.8612 
 
 Surface and Volume Properties
  Accessible surface: 317.12  Positive charged surface: 164.602  Negative charged surface: 152.518  Volume: 139.125
  Hydrophobic surface: 240.533  Hydrophilic surface: 76.587
 
 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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Parent related molecule:


MMs01739633
IBS-ZINC00495190