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ASINEX-ZINC00880795

 MMsINC code: MMs00205715
Type: Neutral
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)=104.411 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: 0.00451992  Sterimol/B1: 2.31616  Sterimol/B2: 2.51014  Sterimol/B3: 4.78233
  Sterimol/B4: 5.16949  Sterimol/L: 17.9142 
 
 Surface and Volume Properties
  Accessible surface: 584.203  Positive charged surface: 348.754  Negative charged surface: 235.449  Volume: 295.625
  Hydrophobic surface: 459.32  Hydrophilic surface: 124.883
 
 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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Ions/Tautomers related molecules


MMs00205716
ASINEX-ZINC00880795