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PUBCHEM-ZINC02676185

 MMsINC code: MMs02909243
Type: Neutral
Formula: C13H17BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)CCCCC)c(O)cc1
InChI:   InChI=1/C13H17BrN2O2/c1-2-3-4-5-13(18)16-15-9-10-8-11(14)6-7-12(10)17/h6-9,17H,2-5H2,1H3,(H,16,18)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.195 g/mol  logS: -4.25348  SlogP: 3.1851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107732  Sterimol/B1: 2.41455  Sterimol/B2: 2.42686  Sterimol/B3: 3.88688
  Sterimol/B4: 4.07533  Sterimol/L: 19.4372 
 
 Surface and Volume Properties
  Accessible surface: 552.893  Positive charged surface: 334.648  Negative charged surface: 218.245  Volume: 267.375
  Hydrophobic surface: 421.263  Hydrophilic surface: 131.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.