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PUBCHEM-ZINC03734179

 MMsINC code: MMs03062803
Type: Neutral
Formula: C16H20BrN3
SMILES:   Brc1ccc(-n2nc(c3CCNc23)C(CC)CC)cc1
InChI:   InChI=1/C16H20BrN3/c1-3-11(4-2)15-14-9-10-18-16(14)20(19-15)13-7-5-12(17)6-8-13/h5-8,11,18H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.261 g/mol  logS: -4.66814  SlogP: 4.50637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159449  Sterimol/B1: 2.36768  Sterimol/B2: 3.09806  Sterimol/B3: 6.19136
  Sterimol/B4: 7.44832  Sterimol/L: 15.2775 
 
 Surface and Volume Properties
  Accessible surface: 558.081  Positive charged surface: 329.553  Negative charged surface: 228.528  Volume: 298.5
  Hydrophobic surface: 474.458  Hydrophilic surface: 83.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.