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COMBIBLOCK-ZINC04352757

 MMsINC code: MMs01120379
Type: Tautomer
Formula: C5H7BrN2
SMILES:   Brc1ncc(n1C)C
InChI:   InChI=1/C5H7BrN2/c1-4-3-7-5(6)8(4)2/h3H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.029 g/mol  logS: -1.88863  SlogP: 1.85022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074498  Sterimol/B1: 2.16278  Sterimol/B2: 2.51212  Sterimol/B3: 2.80549
  Sterimol/B4: 4.66949  Sterimol/L: 9.51913 
 
 Surface and Volume Properties
  Accessible surface: 309.146  Positive charged surface: 171.896  Negative charged surface: 137.25  Volume: 131.875
  Hydrophobic surface: 277.963  Hydrophilic surface: 31.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01120378
COMBIBLOCK-ZINC04352757