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ASINEX-ZINC00880795

 MMsINC code: MMs00205716
Type: Tautomer
Formula: C15H14BrN3O3
SMILES:   Brc1cc(\C=N/NC(=O)c2ccc(nc2)C)c(O)c(OC)c1
InChI:   InChI=1/C15H14BrN3O3/c1-9-3-4-10(7-17-9)15(21)19-18-8-11-5-12(16)6-13(22-2)14(11)20/h3-8,20H,1-2H3,(H,19,21)/b18-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.37222  SlogP: 2.63062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369067  Sterimol/B1: 2.24594  Sterimol/B2: 2.76689  Sterimol/B3: 4.72209
  Sterimol/B4: 7.33721  Sterimol/L: 15.7807 
 
 Surface and Volume Properties
  Accessible surface: 547.845  Positive charged surface: 320.809  Negative charged surface: 227.036  Volume: 295
  Hydrophobic surface: 406.523  Hydrophilic surface: 141.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00205715
ASINEX-ZINC00880795