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ENAMINE-ZINC05518274

 MMsINC code: MMs01619605
Type: Neutral
Formula: C15H11N3O3
SMILES:   Oc1cc(ccc1O)\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H11N3O3/c19-12-6-5-9(7-13(12)20)8-16-18-14-10-3-1-2-4-11(10)17-15(14)21/h1-8,19-20H,(H,17,18,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -3.41873  SlogP: 1.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258571  Sterimol/B1: 2.15437  Sterimol/B2: 2.25444  Sterimol/B3: 2.42286
  Sterimol/B4: 7.54697  Sterimol/L: 15.0941 
 
 Surface and Volume Properties
  Accessible surface: 502.81  Positive charged surface: 287.727  Negative charged surface: 215.083  Volume: 253.125
  Hydrophobic surface: 275.232  Hydrophilic surface: 227.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.