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PUBCHEM-ZINC01477266

 MMsINC code: MMs02811737
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1ccccc1-c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C18H17N3O/c1-18(2)11-12-7-3-4-8-13(12)16-19-20-17(21(16)18)14-9-5-6-10-15(14)22/h3-10,22H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.72505  SlogP: 3.92037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131953  Sterimol/B1: 2.36281  Sterimol/B2: 2.56752  Sterimol/B3: 5.37531
  Sterimol/B4: 5.91953  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 490.604  Positive charged surface: 270.603  Negative charged surface: 220.001  Volume: 285.75
  Hydrophobic surface: 383.316  Hydrophilic surface: 107.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.