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ACROSORGANICS-ZINC00142380

MMsINC code: MMs00004487

Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])c1n(c2c(c1)cccc2)C
InChI:   InChI=1/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -1.95156  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145038  Sterimol/B1: 2.3259  Sterimol/B2: 2.38848  Sterimol/B3: 2.38988
  Sterimol/B4: 6.00342  Sterimol/L: 11.1876 
 
 Surface and Volume Properties
  Accessible surface: 352.489  Positive charged surface: 184.449  Negative charged surface: 162.476  Volume: 164.875
  Hydrophobic surface: 265.326  Hydrophilic surface: 87.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs00004486
ACROSORGANICS-ZINC00142380