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PUBCHEM-ZINC05013454

 MMsINC code: MMs03189625
Type: Neutral
Formula: C11H12BrN3O
SMILES:   Brc1ccccc1OCCCn1ncnc1
InChI:   InChI=1/C11H12BrN3O/c12-10-4-1-2-5-11(10)16-7-3-6-15-9-13-8-14-15/h1-2,4-5,8-9H,3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.141 g/mol  logS: -3.01427  SlogP: 2.7761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267247  Sterimol/B1: 2.51569  Sterimol/B2: 2.58972  Sterimol/B3: 3.16498
  Sterimol/B4: 6.61464  Sterimol/L: 15.1885 
 
 Surface and Volume Properties
  Accessible surface: 479.805  Positive charged surface: 284.61  Negative charged surface: 195.195  Volume: 231.625
  Hydrophobic surface: 404.92  Hydrophilic surface: 74.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.