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COMBIBLOCK-ZINC01095271

 MMsINC code: MMs01120257
Type: Neutral
Formula: C4H5BrN2
SMILES:   Brc1ncn(c1)C
InChI:   InChI=1/C4H5BrN2/c1-7-2-4(5)6-3-7/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.91698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.002 g/mol  logS: -1.28476  SlogP: 1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434574  Sterimol/B1: 2.16679  Sterimol/B2: 2.51281  Sterimol/B3: 2.98241
  Sterimol/B4: 4.05687  Sterimol/L: 9.63445 
 
 Surface and Volume Properties
  Accessible surface: 291.381  Positive charged surface: 157.249  Negative charged surface: 134.132  Volume: 115.5
  Hydrophobic surface: 250.326  Hydrophilic surface: 41.055
 
 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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Ions/Tautomers related molecules


MMs01120258
COMBIBLOCK-ZINC01095271