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PUBCHEM-ZINC03870300

 MMsINC code: MMs03079448
Type: Neutral
Formula: C5H7N3O5
SMILES:   O1N(CC(N)C(O)=O)C(=O)NC1=O
InChI:   InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.127 g/mol  logS: 0.08957  SlogP: -1.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116828  Sterimol/B1: 2.33515  Sterimol/B2: 3.40593  Sterimol/B3: 3.75827
  Sterimol/B4: 3.77555  Sterimol/L: 11.2467 
 
 Surface and Volume Properties
  Accessible surface: 344.071  Positive charged surface: 205.531  Negative charged surface: 138.54  Volume: 142.375
  Hydrophobic surface: 56.9919  Hydrophilic surface: 287.0791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.