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ENAMINE-ZINC05447482

 MMsINC code: MMs01615580
Type: Neutral
Formula: C15H15BrN2O
SMILES:   Brc1cc2c(nc3c(CCCC3)c2C(=O)NC)cc1
InChI:   InChI=1/C15H15BrN2O/c1-17-15(19)14-10-4-2-3-5-12(10)18-13-7-6-9(16)8-11(13)14/h6-8H,2-5H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.202 g/mol  logS: -4.29875  SlogP: 3.23564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711448  Sterimol/B1: 1.97666  Sterimol/B2: 2.58601  Sterimol/B3: 3.72258
  Sterimol/B4: 9.48027  Sterimol/L: 13.8224 
 
 Surface and Volume Properties
  Accessible surface: 501.221  Positive charged surface: 294.168  Negative charged surface: 202.445  Volume: 267.75
  Hydrophobic surface: 442.27  Hydrophilic surface: 58.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.