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ASINEX-ZINC00842738

 MMsINC code: MMs00188700
Type: Neutral
Formula: C17H17BrN4O
SMILES:   Brc1cc(\C=N\n2c(c3c(c2C)c(nnc3C)C)C)c(O)cc1
InChI:   InChI=1/C17H17BrN4O/c1-9-16-11(3)22(12(4)17(16)10(2)21-20-9)19-8-13-7-14(18)5-6-15(13)23/h5-8,23H,1-4H3/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.254 g/mol  logS: -4.32381  SlogP: 4.01528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865229  Sterimol/B1: 1.969  Sterimol/B2: 4.05172  Sterimol/B3: 4.65542
  Sterimol/B4: 7.73409  Sterimol/L: 15.4657 
 
 Surface and Volume Properties
  Accessible surface: 577.449  Positive charged surface: 286.792  Negative charged surface: 279.898  Volume: 318.375
  Hydrophobic surface: 489.716  Hydrophilic surface: 87.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.