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ACROSORGANICS-ZINC00150936

 MMsINC code: MMs00004539
Type: Neutral
Formula: C5H5BrN2
SMILES:   Brc1ccc(nc1)N
InChI:   InChI=1/C5H5BrN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.013 g/mol  logS: -1.24927  SlogP: 1.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.2815e-07  Sterimol/B1: 2.16487  Sterimol/B2: 2.16713  Sterimol/B3: 2.44321
  Sterimol/B4: 4.79517  Sterimol/L: 10.1068 
 
 Surface and Volume Properties
  Accessible surface: 296.3  Positive charged surface: 146.61  Negative charged surface: 149.69  Volume: 124.625
  Hydrophobic surface: 206.49  Hydrophilic surface: 89.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00004540
ACROSORGANICS-ZINC00150936