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PUBCHEM-ZINC06425477

 MMsINC code: MMs03724988
Type: Neutral
Formula: C7H12N3O5+
SMILES:   O(\C(\O)=C(/[N+]#N)\C(O)C)CC(N)C(O)=O
InChI:   InChI=1/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,11H,2,8H2,1H3,(H-,12,13,14)/p+1/b7-5+/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=18.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.189 g/mol  logS: 0.26422  SlogP: -0.62412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11424  Sterimol/B1: 2.32898  Sterimol/B2: 2.86171  Sterimol/B3: 4.34294
  Sterimol/B4: 5.23495  Sterimol/L: 12.2154 
 
 Surface and Volume Properties
  Accessible surface: 423.786  Positive charged surface: 241.885  Negative charged surface: 181.901  Volume: 186
  Hydrophobic surface: 115.859  Hydrophilic surface: 307.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.