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COMBIBLOCK-ZINC04352759

 MMsINC code: MMs01120383
Type: Tautomer
Formula: C4H5BrN2
SMILES:   Brc1[nH]cc(n1)C
InChI:   InChI=1/C4H5BrN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.63275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.002 g/mol  logS: -1.99462  SlogP: 1.48062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382982  Sterimol/B1: 2.1654  Sterimol/B2: 2.51205  Sterimol/B3: 3.48567
  Sterimol/B4: 3.80224  Sterimol/L: 9.34765 
 
 Surface and Volume Properties
  Accessible surface: 291.508  Positive charged surface: 124.828  Negative charged surface: 166.68  Volume: 113.25
  Hydrophobic surface: 218.709  Hydrophilic surface: 72.799
 
 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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Parent related molecule:


MMs01120382
COMBIBLOCK-ZINC04352759