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PUBCHEM-ZINC05965494

 MMsINC code: MMs03465661
Type: Neutral
Formula: C7H13N3O5
SMILES:   O(C(=O)CCN(N=O)C)CC(N)C(O)=O
InChI:   InChI=1/C7H13N3O5/c1-10(9-14)3-2-6(11)15-4-5(8)7(12)13/h5H,2-4,8H2,1H3,(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.197 g/mol  logS: 0.23188  SlogP: -1.0552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0541463  Sterimol/B1: 2.4538  Sterimol/B2: 2.78714  Sterimol/B3: 4.07073
  Sterimol/B4: 4.30973  Sterimol/L: 14.4639 
 
 Surface and Volume Properties
  Accessible surface: 439.496  Positive charged surface: 285.378  Negative charged surface: 154.118  Volume: 189.875
  Hydrophobic surface: 252.057  Hydrophilic surface: 187.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.