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NCID-ZINC01724829

 MMsINC code: MMs02348756
Type: Neutral
Formula: C10H7NO2
SMILES:   O=Cc1[n+]([O-])c2c(cc1)cccc2
InChI:   InChI=1/C10H7NO2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.46574  SlogP: 1.2857  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.44772e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09845  Sterimol/B3: 3.97692
  Sterimol/B4: 4.49631  Sterimol/L: 11.4765 
 
 Surface and Volume Properties
  Accessible surface: 345.286  Positive charged surface: 169.394  Negative charged surface: 170.357  Volume: 160.625
  Hydrophobic surface: 253.437  Hydrophilic surface: 91.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.