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CHEMBRIDGE-ZINC04067323

 MMsINC code: MMs00761183
Type: Neutral
Formula: C17H17N5O2
SMILES:   O(CC)c1cc(ccc1OCC)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C17H17N5O2/c1-3-23-14-6-5-11(8-15(14)24-4-2)7-12(9-18)16-13(10-19)17(20)22-21-16/h5-8H,3-4H2,1-2H3,(H3,20,21,22)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.356 g/mol  logS: -3.74633  SlogP: 2.72517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235345  Sterimol/B1: 2.55586  Sterimol/B2: 2.60791  Sterimol/B3: 3.5787
  Sterimol/B4: 9.12382  Sterimol/L: 17.0957 
 
 Surface and Volume Properties
  Accessible surface: 600.928  Positive charged surface: 386.611  Negative charged surface: 214.317  Volume: 309.5
  Hydrophobic surface: 323.056  Hydrophilic surface: 277.872
 
 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.