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MAYBRIDGE-ZINC03138231

 MMsINC code: MMs02161528
Type: Neutral
Formula: C13H10BrN
SMILES:   Brc1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C13H10BrN/c1-15-12-5-3-2-4-10(12)11-8-9(14)6-7-13(11)15/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.134 g/mol  logS: -4.50586  SlogP: 4.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100002  Sterimol/B1: 1.969  Sterimol/B2: 2.17408  Sterimol/B3: 2.5128
  Sterimol/B4: 7.5687  Sterimol/L: 12.6224 
 
 Surface and Volume Properties
  Accessible surface: 421.411  Positive charged surface: 190.431  Negative charged surface: 219.584  Volume: 217.875
  Hydrophobic surface: 421.411  Hydrophilic surface: 0
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.