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COMBIBLOCK-ZINC02577854

MMsINC code: MMs01120321

Type: Tautomer
Formula: C3H3BrN2
SMILES:   Brc1[nH]ccn1
InChI:   InChI=1/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.975 g/mol  logS: -1.68123  SlogP: 1.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.44058e-07  Sterimol/B1: 2.16468  Sterimol/B2: 2.16732  Sterimol/B3: 2.43034
  Sterimol/B4: 3.7009  Sterimol/L: 8.58488 
 
 Surface and Volume Properties
  Accessible surface: 261.423  Positive charged surface: 113.997  Negative charged surface: 147.426  Volume: 97.125
  Hydrophobic surface: 179.183  Hydrophilic surface: 82.24
 
 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:


MMs01120320
COMBIBLOCK-ZINC02577854