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ACROSORGANICS-ZINC01569572

 MMsINC code: MMs00009288
Type: Neutral
Formula: C4H3BrN2
SMILES:   Brc1ncccn1
InChI:   InChI=1/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.986 g/mol  logS: -1.97987  SlogP: 1.2391  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.04836e-07  Sterimol/B1: 2.16398  Sterimol/B2: 2.16802  Sterimol/B3: 3.62233
  Sterimol/B4: 3.6227  Sterimol/L: 9.29642 
 
 Surface and Volume Properties
  Accessible surface: 272.705  Positive charged surface: 128.506  Negative charged surface: 144.199  Volume: 109
  Hydrophobic surface: 239.851  Hydrophilic surface: 32.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.