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NCID-ZINC05134828

 MMsINC code: MMs02444508
Type: Neutral
Formula: C8H10N2O5
SMILES:   O=C1C(CC(O)=O)C(=NCC1N)C(O)=O
InChI:   InChI=1/C8H10N2O5/c9-4-2-10-6(8(14)15)3(7(4)13)1-5(11)12/h3-4H,1-2,9H2,(H,11,12)(H,14,15)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=47.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.177 g/mol  logS: 0.18171  SlogP: -1.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096652  Sterimol/B1: 2.55098  Sterimol/B2: 3.40833  Sterimol/B3: 4.89888
  Sterimol/B4: 5.21193  Sterimol/L: 10.3479 
 
 Surface and Volume Properties
  Accessible surface: 381.42  Positive charged surface: 251.552  Negative charged surface: 129.867  Volume: 174.125
  Hydrophobic surface: 105.047  Hydrophilic surface: 276.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02444509
NCID-ZINC05134828