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PUBCHEM-ZINC05117397

 MMsINC code: MMs03204984
Type: Neutral
Formula: C17H15BrN2
SMILES:   Brc1ccc(cc1)C(Cn1ccnc1)c1ccccc1
InChI:   InChI=1/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.225 g/mol  logS: -4.44533  SlogP: 4.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232309  Sterimol/B1: 2.47822  Sterimol/B2: 3.55472  Sterimol/B3: 3.87013
  Sterimol/B4: 8.2852  Sterimol/L: 14.4839 
 
 Surface and Volume Properties
  Accessible surface: 520.88  Positive charged surface: 277.807  Negative charged surface: 243.073  Volume: 288.625
  Hydrophobic surface: 485.606  Hydrophilic surface: 35.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.