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ASINEX-ZINC00338057

 MMsINC code: MMs00120608
Type: Neutral
Formula: C19H17N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=N\NC(=O)/C(=C\c1ccccc1)/CCO
InChI:   InChI=1/C19H17N3O3/c23-11-10-14(12-13-6-2-1-3-7-13)18(24)22-21-17-15-8-4-5-9-16(15)20-19(17)25/h1-9,12,23H,10-11H2,(H,22,24)(H,20,21,25)/b14-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.38267  SlogP: 1.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446551  Sterimol/B1: 2.545  Sterimol/B2: 3.06992  Sterimol/B3: 3.16857
  Sterimol/B4: 10.0541  Sterimol/L: 15.9133 
 
 Surface and Volume Properties
  Accessible surface: 585.894  Positive charged surface: 356.326  Negative charged surface: 229.569  Volume: 318.375
  Hydrophobic surface: 432.355  Hydrophilic surface: 153.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.