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NCID-ZINC03776901

 MMsINC code: MMs02380978
Type: Neutral
Formula: C7H11N3O5
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)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=35.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.181 g/mol  logS: -0.3634  SlogP: -2.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929279  Sterimol/B1: 2.21038  Sterimol/B2: 2.64646  Sterimol/B3: 4.21421
  Sterimol/B4: 5.3811  Sterimol/L: 12.4382 
 
 Surface and Volume Properties
  Accessible surface: 423.401  Positive charged surface: 243.121  Negative charged surface: 180.28  Volume: 181.625
  Hydrophobic surface: 119.91  Hydrophilic surface: 303.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.