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PEAKDALE-ZINC01495461

 MMsINC code: MMs02609372
Type: Neutral
Formula: C8H12BrN3
SMILES:   Brc1cnc(nc1)N(CC)CC
InChI:   InChI=1/C8H12BrN3/c1-3-12(4-2)8-10-5-7(9)6-11-8/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.59517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.109 g/mol  logS: -2.5617  SlogP: 2.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123162  Sterimol/B1: 2.2763  Sterimol/B2: 2.33564  Sterimol/B3: 3.40001
  Sterimol/B4: 6.66841  Sterimol/L: 11.2891 
 
 Surface and Volume Properties
  Accessible surface: 400.838  Positive charged surface: 257.836  Negative charged surface: 143.002  Volume: 190.625
  Hydrophobic surface: 329.787  Hydrophilic surface: 71.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.