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PUBCHEM-ZINC04114908

 MMsINC code: MMs03092515
Type: Neutral
Formula: C10H13N3O5
SMILES:   O1CCN(CC1)CN1C(=O)C=C(NC1=O)C(O)=O
InChI:   InChI=1/C10H13N3O5/c14-8-5-7(9(15)16)11-10(17)13(8)6-12-1-3-18-4-2-12/h5H,1-4,6H2,(H,11,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=5.43694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.23 g/mol  logS: -0.49657  SlogP: -1.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108667  Sterimol/B1: 2.91558  Sterimol/B2: 3.04447  Sterimol/B3: 4.03985
  Sterimol/B4: 5.25999  Sterimol/L: 13.7696 
 
 Surface and Volume Properties
  Accessible surface: 432.2  Positive charged surface: 306.753  Negative charged surface: 125.446  Volume: 216.5
  Hydrophobic surface: 227.983  Hydrophilic surface: 204.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03092516
PUBCHEM-ZINC04114908