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CHEMBRIDGE-ZINC00121092

 MMsINC code: MMs00589389
Type: Neutral
Formula: C11H13BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC1CCCC1
InChI:   InChI=1/C11H13BrN2O/c12-9-5-8(6-13-7-9)11(15)14-10-3-1-2-4-10/h5-7,10H,1-4H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.142 g/mol  logS: -2.31918  SlogP: 2.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061123  Sterimol/B1: 2.68994  Sterimol/B2: 3.22668  Sterimol/B3: 3.3942
  Sterimol/B4: 4.51308  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 448.134  Positive charged surface: 267.191  Negative charged surface: 180.943  Volume: 221.5
  Hydrophobic surface: 398.288  Hydrophilic surface: 49.846
 
 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.