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NCID-ZINC01723450

 MMsINC code: MMs02347719
Type: Ionized
Formula: C11H9NO2
SMILES:   O=C([O-])c1cc2c([n+](ccc2)C)cc1
InChI:   InChI=1/C11H9NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.07289  SlogP: 0.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117062  Sterimol/B1: 2.30466  Sterimol/B2: 2.39048  Sterimol/B3: 2.39083
  Sterimol/B4: 6.22917  Sterimol/L: 11.4661 
 
 Surface and Volume Properties
  Accessible surface: 370.305  Positive charged surface: 214.587  Negative charged surface: 150.408  Volume: 179.5
  Hydrophobic surface: 234.765  Hydrophilic surface: 135.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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:


MMs02347718
NCID-ZINC01723450