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ASINEX-ZINC00167240

 MMsINC code: MMs00083452
Type: Neutral
Formula: C7H9N3O3
SMILES:   o1cccc1C(=O)NCC(=O)NN
InChI:   InChI=1/C7H9N3O3/c8-10-6(11)4-9-7(12)5-2-1-3-13-5/h1-3H,4,8H2,(H,9,12)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -1.54107  SlogP: -1.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821733  Sterimol/B1: 2.3519  Sterimol/B2: 2.39648  Sterimol/B3: 3.64041
  Sterimol/B4: 4.01888  Sterimol/L: 14.0774 
 
 Surface and Volume Properties
  Accessible surface: 384.258  Positive charged surface: 225.693  Negative charged surface: 158.564  Volume: 161.25
  Hydrophobic surface: 182.798  Hydrophilic surface: 201.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.