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ACROSORGANICS-ZINC00160645

 MMsINC code: MMs00005940
Type: Neutral
Formula: C6H7BrN2
SMILES:   Brc1cc(C)c(nc1)N
InChI:   InChI=1/C6H7BrN2/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.04 g/mol  logS: -1.40974  SlogP: 1.73472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274997  Sterimol/B1: 2.17258  Sterimol/B2: 2.43181  Sterimol/B3: 2.51203
  Sterimol/B4: 5.12131  Sterimol/L: 9.78961 
 
 Surface and Volume Properties
  Accessible surface: 321.642  Positive charged surface: 165.537  Negative charged surface: 156.104  Volume: 142.125
  Hydrophobic surface: 240.93  Hydrophilic surface: 80.712
 
 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


MMs00005941
ACROSORGANICS-ZINC00160645