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APOLLO-ZINC01420726

 MMsINC code: MMs00049216
Type: Neutral
Formula: C4H4BrN3
SMILES:   Brc1ncc(nc1)N
InChI:   InChI=1/C4H4BrN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.001 g/mol  logS: -0.30239  SlogP: 0.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.30647e-07  Sterimol/B1: 2.16551  Sterimol/B2: 2.16649  Sterimol/B3: 2.32572
  Sterimol/B4: 4.44209  Sterimol/L: 9.98815 
 
 Surface and Volume Properties
  Accessible surface: 290.425  Positive charged surface: 156.068  Negative charged surface: 134.357  Volume: 118.75
  Hydrophobic surface: 180.872  Hydrophilic surface: 109.553
 
 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.