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CHEMBRIDGE-ZINC00312234

 MMsINC code: MMs00606701
Type: Neutral
Formula: C12H12BrClN2O
SMILES:   Brc1cc(cc(Cl)c1OCCn1ccnc1)C
InChI:   InChI=1/C12H12BrClN2O/c1-9-6-10(13)12(11(14)7-9)17-5-4-16-3-2-15-8-16/h2-3,6-8H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.598 g/mol  logS: -4.02643  SlogP: 3.95282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613153  Sterimol/B1: 2.51309  Sterimol/B2: 4.06309  Sterimol/B3: 4.76004
  Sterimol/B4: 4.97164  Sterimol/L: 14.6902 
 
 Surface and Volume Properties
  Accessible surface: 489.915  Positive charged surface: 261.172  Negative charged surface: 228.743  Volume: 252.125
  Hydrophobic surface: 449.526  Hydrophilic surface: 40.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.