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ASINEX-ZINC00265723

 MMsINC code: MMs00102937
Type: Neutral
Formula: C14H12BrNO
SMILES:   Brc1cc(C(=O)c2ccc(cc2)C)c(N)cc1
InChI:   InChI=1/C14H12BrNO/c1-9-2-4-10(5-3-9)14(17)12-8-11(15)6-7-13(12)16/h2-8H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.16 g/mol  logS: -4.74288  SlogP: 3.57072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155204  Sterimol/B1: 2.57154  Sterimol/B2: 4.38217  Sterimol/B3: 4.61313
  Sterimol/B4: 5.16764  Sterimol/L: 13.6527 
 
 Surface and Volume Properties
  Accessible surface: 472.295  Positive charged surface: 216.181  Negative charged surface: 256.114  Volume: 244
  Hydrophobic surface: 394.775  Hydrophilic surface: 77.52
 
 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.