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IBS-ZINC05246381

 MMsINC code: MMs01934108
Type: Neutral
Formula: C18H16N4O
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2CCC)-c2c1cccc2
InChI:   InChI=1/C18H16N4O/c1-2-5-16-19-20-18-15-7-4-3-6-14(15)17(21-22(16)18)12-8-10-13(23)11-9-12/h3-4,6-11,23H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -5.33872  SlogP: 3.21727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607905  Sterimol/B1: 2.47605  Sterimol/B2: 3.83228  Sterimol/B3: 4.32259
  Sterimol/B4: 8.51359  Sterimol/L: 13.5318 
 
 Surface and Volume Properties
  Accessible surface: 549.597  Positive charged surface: 331.586  Negative charged surface: 218.011  Volume: 294.125
  Hydrophobic surface: 422.589  Hydrophilic surface: 127.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.