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ASINEX-ZINC04577768

 MMsINC code: MMs00353334
Type: Neutral
Formula: C22H16N6O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C22H16N6O/c29-20-11-10-15-6-4-5-9-17(15)18(20)12-25-27-21-19-13-26-28(22(19)24-14-23-21)16-7-2-1-3-8-16/h1-14,29H,(H,23,24,27)/b25-12+

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Potential Energy
Epot(MMFF94)=136.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.411 g/mol  logS: -6.50205  SlogP: 4.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538428  Sterimol/B1: 2.66787  Sterimol/B2: 2.72  Sterimol/B3: 4.84831
  Sterimol/B4: 5.04382  Sterimol/L: 21.0544 
 
 Surface and Volume Properties
  Accessible surface: 652.112  Positive charged surface: 393.725  Negative charged surface: 240.774  Volume: 358.25
  Hydrophobic surface: 516.357  Hydrophilic surface: 135.755
 
 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: no related molecules available.