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PUBCHEM-ZINC06562471

 MMsINC code: MMs03796436
Type: Neutral
Formula: C17H15N3O
SMILES:   OC(/C(/n1nnc2c1cccc2)=C/C=C)c1ccccc1
InChI:   InChI=1/C17H15N3O/c1-2-8-16(17(21)13-9-4-3-5-10-13)20-15-12-7-6-11-14(15)18-19-20/h2-12,17,21H,1H2/b16-8-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -3.99708  SlogP: 3.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194135  Sterimol/B1: 2.097  Sterimol/B2: 3.26578  Sterimol/B3: 4.7799
  Sterimol/B4: 9.28777  Sterimol/L: 13.3198 
 
 Surface and Volume Properties
  Accessible surface: 506.371  Positive charged surface: 253.911  Negative charged surface: 252.46  Volume: 274.875
  Hydrophobic surface: 397.162  Hydrophilic surface: 109.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.