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ASINEX-ZINC00518398

MMsINC code: MMs00137784

Type: Ionized
Formula: C6H5N2O4-
SMILES:   O=C1NC(=O)N(C=C1)CC(=O)[O-]
InChI:   InChI=1/C6H6N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-2H,3H2,(H,10,11)(H,7,9,12)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-5.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.116 g/mol  logS: -0.56335  SlogP: -2.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914697  Sterimol/B1: 2.47668  Sterimol/B2: 2.89884  Sterimol/B3: 3.37557
  Sterimol/B4: 5.53436  Sterimol/L: 10.1315 
 
 Surface and Volume Properties
  Accessible surface: 318.172  Positive charged surface: 148.36  Negative charged surface: 169.812  Volume: 134.875
  Hydrophobic surface: 104.714  Hydrophilic surface: 213.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00137783
ASINEX-ZINC00518398