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COMBIBLOCK-ZINC02577853

 MMsINC code: MMs01120319
Type: Tautomer
Formula: C4H5BrN2
SMILES:   Brc1nccn1C
InChI:   InChI=1/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.44321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.002 g/mol  logS: -1.57524  SlogP: 1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049644  Sterimol/B1: 2.17099  Sterimol/B2: 2.51281  Sterimol/B3: 2.91525
  Sterimol/B4: 5.42957  Sterimol/L: 8.19982 
 
 Surface and Volume Properties
  Accessible surface: 285.362  Positive charged surface: 156.796  Negative charged surface: 128.566  Volume: 115.75
  Hydrophobic surface: 239.225  Hydrophilic surface: 46.137
 
 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:


MMs01120318
COMBIBLOCK-ZINC02577853