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AURORAFEINCHEMIE-ZINC02568140

 MMsINC code: MMs00454905
Type: Neutral
Formula: C4H3Br2N3
SMILES:   Brc1nc(Br)cnc1N
InChI:   InChI=1/C4H3Br2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.897 g/mol  logS: -1.70404  SlogP: 1.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.2246e-07  Sterimol/B1: 2.1659  Sterimol/B2: 2.16831  Sterimol/B3: 2.27452
  Sterimol/B4: 5.55274  Sterimol/L: 9.93023 
 
 Surface and Volume Properties
  Accessible surface: 325.907  Positive charged surface: 107.236  Negative charged surface: 218.67  Volume: 146.625
  Hydrophobic surface: 225.236  Hydrophilic surface: 100.671
 
 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.