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PUBCHEM-ZINC00366185

 MMsINC code: MMs02664407
Type: Neutral
Formula: C18H15N3O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1cc2c(nc1C)cccc2
InChI:   InChI=1/C18H15N3O2/c1-12-15(10-13-6-2-4-8-16(13)20-12)18(23)21-19-11-14-7-3-5-9-17(14)22/h2-11,22H,1H3,(H,21,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.07813  SlogP: 3.01272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00298302  Sterimol/B1: 2.1509  Sterimol/B2: 2.15273  Sterimol/B3: 2.5032
  Sterimol/B4: 7.84624  Sterimol/L: 18.4614 
 
 Surface and Volume Properties
  Accessible surface: 556.822  Positive charged surface: 333.812  Negative charged surface: 217.448  Volume: 292.75
  Hydrophobic surface: 447.71  Hydrophilic surface: 109.112
 
 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.