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ASINEX-ZINC04067320

 MMsINC code: MMs00301662
Type: Neutral
Formula: C17H15N5O2
SMILES:   O(CC=C)c1ccc(cc1OC)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C17H15N5O2/c1-3-6-24-14-5-4-11(8-15(14)23-2)7-12(9-18)16-13(10-19)17(20)22-21-16/h3-5,7-8H,1,6H2,2H3,(H3,20,21,22)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.34 g/mol  logS: -3.58814  SlogP: 2.50117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274655  Sterimol/B1: 2.22912  Sterimol/B2: 3.09355  Sterimol/B3: 3.43915
  Sterimol/B4: 8.77834  Sterimol/L: 18.6907 
 
 Surface and Volume Properties
  Accessible surface: 588.355  Positive charged surface: 363.693  Negative charged surface: 224.662  Volume: 304.625
  Hydrophobic surface: 291.339  Hydrophilic surface: 297.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.