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PUBCHEM-ZINC01746850

 MMsINC code: MMs02819822
Type: Neutral
Formula: C5H7BrN4
SMILES:   BrCc1cnc(nc1N)N
InChI:   InChI=1/C5H7BrN4/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.043 g/mol  logS: -1.70959  SlogP: 0.8023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481166  Sterimol/B1: 2.1028  Sterimol/B2: 2.48622  Sterimol/B3: 3.92841
  Sterimol/B4: 5.68619  Sterimol/L: 10.3576 
 
 Surface and Volume Properties
  Accessible surface: 331.351  Positive charged surface: 196.943  Negative charged surface: 134.408  Volume: 145.5
  Hydrophobic surface: 67.2284  Hydrophilic surface: 264.1226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.