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IBS-ZINC04137065

MMsINC code: MMs01881354

Type: Ionized
Formula: C17H15N2O2-
SMILES:   O=C([O-])CCCc1c2c([nH]c1-c1ncccc1)cccc2
InChI:   InChI=1/C17H16N2O2/c20-16(21)10-5-7-13-12-6-1-2-8-14(12)19-17(13)15-9-3-4-11-18-15/h1-4,6,8-9,11,19H,5,7,10H2,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.319 g/mol  logS: -3.15563  SlogP: 2.30247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12218  Sterimol/B1: 3.58001  Sterimol/B2: 4.25277  Sterimol/B3: 5.01344
  Sterimol/B4: 6.52253  Sterimol/L: 13.6414 
 
 Surface and Volume Properties
  Accessible surface: 524.549  Positive charged surface: 300.987  Negative charged surface: 218.664  Volume: 276.5
  Hydrophobic surface: 393.432  Hydrophilic surface: 131.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01881353
IBS-ZINC04137065