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NCID-ZINC01561224

 MMsINC code: MMs02223437
Type: Neutral
Formula: C15H14N2O
SMILES:   Oc1n(nc2c1c(cc(c2)C)C)-c1ccccc1
InChI:   InChI=1/C15H14N2O/c1-10-8-11(2)14-13(9-10)16-17(15(14)18)12-6-4-3-5-7-12/h3-9,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -4.28262  SlogP: 3.34794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028202  Sterimol/B1: 2.54893  Sterimol/B2: 2.58006  Sterimol/B3: 3.01288
  Sterimol/B4: 6.25351  Sterimol/L: 14.7723 
 
 Surface and Volume Properties
  Accessible surface: 464.386  Positive charged surface: 262.287  Negative charged surface: 197.055  Volume: 238.125
  Hydrophobic surface: 410.077  Hydrophilic surface: 54.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.