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CHEMBRIDGE-ZINC00312745

MMsINC code: MMs00606825

Type: Neutral
Formula: C15H13NO
SMILES:   o1c2c(nc1-c1ccc(cc1)C)cc(cc2)C
InChI:   InChI=1/C15H13NO/c1-10-3-6-12(7-4-10)15-16-13-9-11(2)5-8-14(13)17-15/h3-9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -5.64839  SlogP: 4.11164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625841  Sterimol/B1: 2.10288  Sterimol/B2: 2.51221  Sterimol/B3: 3.50233
  Sterimol/B4: 4.55769  Sterimol/L: 15.7564 
 
 Surface and Volume Properties
  Accessible surface: 466.202  Positive charged surface: 268.254  Negative charged surface: 197.948  Volume: 227.875
  Hydrophobic surface: 426.897  Hydrophilic surface: 39.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.