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ASINEX-ZINC04067319

 MMsINC code: MMs00301661
Type: Neutral
Formula: C15H13N5O2
SMILES:   O(C)c1ccc(OC)cc1\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C15H13N5O2/c1-21-11-3-4-13(22-2)9(6-11)5-10(7-16)14-12(8-17)15(18)20-19-14/h3-6H,1-2H3,(H3,18,19,20)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -3.09191  SlogP: 1.94497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285953  Sterimol/B1: 2.39147  Sterimol/B2: 2.55106  Sterimol/B3: 3.73066
  Sterimol/B4: 8.9396  Sterimol/L: 14.9774 
 
 Surface and Volume Properties
  Accessible surface: 529.233  Positive charged surface: 355.158  Negative charged surface: 174.075  Volume: 273.625
  Hydrophobic surface: 295.687  Hydrophilic surface: 233.546
 
 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.