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ASINEX-ZINC00815017

 MMsINC code: MMs00178076
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1cc(NC(=O)c2noc(c2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H11BrN2O3/c17-11-6-7-14(20)12(8-11)18-16(21)13-9-15(22-19-13)10-4-2-1-3-5-10/h1-9,20H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -5.27776  SlogP: 4.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111506  Sterimol/B1: 2.46999  Sterimol/B2: 3.01029  Sterimol/B3: 4.54962
  Sterimol/B4: 5.12443  Sterimol/L: 17.766 
 
 Surface and Volume Properties
  Accessible surface: 557.874  Positive charged surface: 244.957  Negative charged surface: 312.917  Volume: 285.375
  Hydrophobic surface: 437.149  Hydrophilic surface: 120.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.