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PUBCHEM-ZINC00343333

 MMsINC code: MMs02659669
Type: Neutral
Formula: C12H11BrN2
SMILES:   Brc1nc(N(C)c2ccccc2)ccc1
InChI:   InChI=1/C12H11BrN2/c1-15(10-6-3-2-4-7-10)12-9-5-8-11(13)14-12/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.138 g/mol  logS: -3.59092  SlogP: 3.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121053  Sterimol/B1: 1.969  Sterimol/B2: 3.2109  Sterimol/B3: 3.53128
  Sterimol/B4: 8.26632  Sterimol/L: 12.1947 
 
 Surface and Volume Properties
  Accessible surface: 445.572  Positive charged surface: 225.623  Negative charged surface: 219.949  Volume: 224
  Hydrophobic surface: 432.887  Hydrophilic surface: 12.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.