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PUBCHEM-ZINC00572436

MMsINC code: MMs02707167

Type: Ionized
Formula: C13H9N2O2-
SMILES:   O=C([O-])c1cc(\N=C\c2cccnc2)ccc1
InChI:   InChI=1/C13H10N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-9H,(H,16,17)/p-1/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.227 g/mol  logS: -2.28133  SlogP: 1.1957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516246  Sterimol/B1: 2.51616  Sterimol/B2: 2.67383  Sterimol/B3: 3.61574
  Sterimol/B4: 6.44369  Sterimol/L: 14.6769 
 
 Surface and Volume Properties
  Accessible surface: 450.813  Positive charged surface: 253.591  Negative charged surface: 197.222  Volume: 213.5
  Hydrophobic surface: 326.891  Hydrophilic surface: 123.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02707166
PUBCHEM-ZINC00572436