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NCID-ZINC01683291

 MMsINC code: MMs02316897
Type: Neutral
Formula: C6H8BrN3
SMILES:   BrCc1cnc(nc1N)C
InChI:   InChI=1/C6H8BrN3/c1-4-9-3-5(2-7)6(8)10-4/h3H,2H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.88226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.055 g/mol  logS: -1.37926  SlogP: 1.52852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579904  Sterimol/B1: 2.4986  Sterimol/B2: 3.79605  Sterimol/B3: 4.0533
  Sterimol/B4: 4.12068  Sterimol/L: 10.5003 
 
 Surface and Volume Properties
  Accessible surface: 346.761  Positive charged surface: 199.54  Negative charged surface: 147.221  Volume: 152.875
  Hydrophobic surface: 156.243  Hydrophilic surface: 190.518
 
 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.