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NCID-ZINC01869564

MMsINC code: MMs02375745

Type: Neutral
Formula: C16H11NO2
SMILES:   OC(=O)c1c2c(ncc1-c1ccccc1)cccc2
InChI:   InChI=1/C16H11NO2/c18-16(19)15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.269 g/mol  logS: -4.3692  SlogP: 3.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564522  Sterimol/B1: 2.96186  Sterimol/B2: 3.31142  Sterimol/B3: 4.22794
  Sterimol/B4: 4.52092  Sterimol/L: 14.2754 
 
 Surface and Volume Properties
  Accessible surface: 454.934  Positive charged surface: 243.362  Negative charged surface: 201.976  Volume: 236.625
  Hydrophobic surface: 362.166  Hydrophilic surface: 92.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02375746
NCID-ZINC01869564