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PUBCHEM-ZINC05687415

 MMsINC code: MMs03348635
Type: Neutral
Formula: C19H13N3O2
SMILES:   Oc1nc(nc2c1cccc2)C(C(=O)\C=C\c1ccccc1)C#N
InChI:   InChI=1/C19H13N3O2/c20-12-15(17(23)11-10-13-6-2-1-3-7-13)18-21-16-9-5-4-8-14(16)19(24)22-18/h1-11,15H,(H,21,22,24)/b11-10+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.332 g/mol  logS: -4.80758  SlogP: 3.22508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629723  Sterimol/B1: 2.687  Sterimol/B2: 3.81695  Sterimol/B3: 5.1016
  Sterimol/B4: 6.4609  Sterimol/L: 18.1359 
 
 Surface and Volume Properties
  Accessible surface: 583.016  Positive charged surface: 287.529  Negative charged surface: 290.308  Volume: 300.125
  Hydrophobic surface: 404.344  Hydrophilic surface: 178.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.