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CHEMBRIDGE-ZINC04843231

 MMsINC code: MMs00800660
Type: Neutral
Formula: C11H15BrN2O
SMILES:   Brc1ccc(nc1C)NC(=O)CCCC
InChI:   InChI=1/C11H15BrN2O/c1-3-4-5-11(15)14-10-7-6-9(12)8(2)13-10/h6-7H,3-5H2,1-2H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.158 g/mol  logS: -3.28344  SlogP: 3.28122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201088  Sterimol/B1: 2.40874  Sterimol/B2: 2.46339  Sterimol/B3: 3.35403
  Sterimol/B4: 5.33552  Sterimol/L: 16.1115 
 
 Surface and Volume Properties
  Accessible surface: 473.685  Positive charged surface: 282.299  Negative charged surface: 191.386  Volume: 230.5
  Hydrophobic surface: 394.409  Hydrophilic surface: 79.276
 
 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.