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APOLLO-ZINC02555749

 MMsINC code: MMs00053174
Type: Neutral
Formula: C5H3BrN4
SMILES:   Brc1nc(N)c(cn1)C#N
InChI:   InChI=1/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.13223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.011 g/mol  logS: -2.36294  SlogP: 0.692984  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.40872e-07  Sterimol/B1: 2.1651  Sterimol/B2: 2.1669  Sterimol/B3: 2.55066
  Sterimol/B4: 5.45997  Sterimol/L: 10.8597 
 
 Surface and Volume Properties
  Accessible surface: 322.124  Positive charged surface: 143.529  Negative charged surface: 178.595  Volume: 136.625
  Hydrophobic surface: 149.742  Hydrophilic surface: 172.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.