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PEAKDALE-ZINC01495475

 MMsINC code: MMs02609382
Type: Neutral
Formula: C13H12BrN3
SMILES:   Brc1cnc(nc1)N1CCc2c(C1)cccc2
InChI:   InChI=1/C13H12BrN3/c14-12-7-15-13(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.164 g/mol  logS: -3.85905  SlogP: 3.06817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336558  Sterimol/B1: 2.74623  Sterimol/B2: 2.87796  Sterimol/B3: 3.95274
  Sterimol/B4: 4.37422  Sterimol/L: 15.5491 
 
 Surface and Volume Properties
  Accessible surface: 469.514  Positive charged surface: 273.153  Negative charged surface: 196.361  Volume: 239
  Hydrophobic surface: 438.443  Hydrophilic surface: 31.071
 
 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.