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PUBCHEM-ZINC06494372

 MMsINC code: MMs03767234
Type: Neutral
Formula: C7H9N3O3
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1C=N
InChI:   InChI=1/C7H9N3O3/c1-9-5(11)4(3-8)6(12)10(2)7(9)13/h3,8,11H,1-2H3/b8-3+

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Potential Energy
Epot(MMFF94)=10.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.40726  SlogP: -0.07063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033261  Sterimol/B1: 2.2317  Sterimol/B2: 2.37433  Sterimol/B3: 2.51317
  Sterimol/B4: 7.20614  Sterimol/L: 10.0407 
 
 Surface and Volume Properties
  Accessible surface: 346.334  Positive charged surface: 272.417  Negative charged surface: 73.9171  Volume: 158.375
  Hydrophobic surface: 178.456  Hydrophilic surface: 167.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.