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OAKWOOD-ZINC00442692

MMsINC code: MMs02542990

Type: Ionized
Formula: C17H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C17H13NO2/c1-11-6-2-3-7-12(11)16-10-14(17(19)20)13-8-4-5-9-15(13)18-16/h2-10H,1H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.288 g/mol  logS: -5.07237  SlogP: 2.57372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916599  Sterimol/B1: 2.14257  Sterimol/B2: 2.54638  Sterimol/B3: 4.63755
  Sterimol/B4: 7.50533  Sterimol/L: 14.2618 
 
 Surface and Volume Properties
  Accessible surface: 473.919  Positive charged surface: 230.769  Negative charged surface: 235.047  Volume: 256.25
  Hydrophobic surface: 381.285  Hydrophilic surface: 92.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02542989
OAKWOOD-ZINC00442692