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NANOSIN-ZINC04427363

 MMsINC code: MMs02207161
Type: Neutral
Formula: C22H15BrN2O3
SMILES:   Br\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C22H15BrN2O3/c1-14-19(20(25-28-14)16-10-6-3-7-11-16)21-24-18(22(26)27-21)13-17(23)12-15-8-4-2-5-9-15/h2-13H,1H3/b17-12-,18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.277 g/mol  logS: -8.07683  SlogP: 5.38222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181319  Sterimol/B1: 2.05782  Sterimol/B2: 3.5295  Sterimol/B3: 6.52009
  Sterimol/B4: 10.1643  Sterimol/L: 14.9265 
 
 Surface and Volume Properties
  Accessible surface: 641.397  Positive charged surface: 295.095  Negative charged surface: 346.302  Volume: 364
  Hydrophobic surface: 553.046  Hydrophilic surface: 88.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.