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ASINEX-ZINC04171727

 MMsINC code: MMs00315080
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccccc1-c1nc(nn1-c1ccccc1)\C=C\c1ccccc1O
InChI:   InChI=1/C22H17N3O2/c26-19-12-6-4-8-16(19)14-15-21-23-22(18-11-5-7-13-20(18)27)25(24-21)17-9-2-1-3-10-17/h1-15,26-27H/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.74211  SlogP: 4.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352033  Sterimol/B1: 2.65353  Sterimol/B2: 3.13794  Sterimol/B3: 3.70806
  Sterimol/B4: 9.09975  Sterimol/L: 17.4188 
 
 Surface and Volume Properties
  Accessible surface: 627.05  Positive charged surface: 346.14  Negative charged surface: 280.91  Volume: 342
  Hydrophobic surface: 512.551  Hydrophilic surface: 114.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.