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CHEMBRIDGE-ZINC02870928

 MMsINC code: MMs00730219
Type: Neutral
Formula: C15H12BrN
SMILES:   Brc1cc2c3c(n(c2cc1)CC=C)cccc3
InChI:   InChI=1/C15H12BrN/c1-2-9-17-14-6-4-3-5-12(14)13-10-11(16)7-8-15(13)17/h2-8,10H,1,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.172 g/mol  logS: -5.00209  SlogP: 5.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682954  Sterimol/B1: 2.097  Sterimol/B2: 2.40674  Sterimol/B3: 3.57422
  Sterimol/B4: 10.1298  Sterimol/L: 11.2982 
 
 Surface and Volume Properties
  Accessible surface: 463.238  Positive charged surface: 195.958  Negative charged surface: 257.309  Volume: 252
  Hydrophobic surface: 408.247  Hydrophilic surface: 54.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.