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CHEMSTAR-ZINC00244709

 MMsINC code: MMs01074013
Type: Neutral
Formula: C15H14BrNO
SMILES:   Brc1ccc(\N=C\c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C15H14BrNO/c1-2-18-15-9-3-12(4-10-15)11-17-14-7-5-13(16)6-8-14/h3-11H,2H2,1H3/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.187 g/mol  logS: -4.7776  SlogP: 4.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190308  Sterimol/B1: 2.62809  Sterimol/B2: 2.78912  Sterimol/B3: 3.22479
  Sterimol/B4: 4.69258  Sterimol/L: 18.5796 
 
 Surface and Volume Properties
  Accessible surface: 531.411  Positive charged surface: 276.189  Negative charged surface: 255.221  Volume: 265.875
  Hydrophobic surface: 483.799  Hydrophilic surface: 47.612
 
 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


MMs01074014
CHEMSTAR-ZINC00244709