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ACROSORGANICS-ZINC00058144

 MMsINC code: MMs00003560
Type: Neutral
Formula: C6H7BrN2
SMILES:   Brc1ccc(nc1C)N
InChI:   InChI=1/C6H7BrN2/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.04 g/mol  logS: -1.56266  SlogP: 1.73472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234079  Sterimol/B1: 2.16714  Sterimol/B2: 2.44039  Sterimol/B3: 2.51209
  Sterimol/B4: 5.32746  Sterimol/L: 9.39672 
 
 Surface and Volume Properties
  Accessible surface: 324.446  Positive charged surface: 164.348  Negative charged surface: 160.098  Volume: 140.125
  Hydrophobic surface: 235.838  Hydrophilic surface: 88.608
 
 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


MMs00003561
ACROSORGANICS-ZINC00058144