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PUBCHEM-ZINC05382436

 MMsINC code: MMs03252970
Type: Neutral
Formula: C9H11N3O6
SMILES:   O=C1NC(=O)CN(C1)C(=O)NC(=O)CCC(O)=O
InChI:   InChI=1/C9H11N3O6/c13-5(1-2-8(16)17)11-9(18)12-3-6(14)10-7(15)4-12/h1-4H2,(H,16,17)(H,10,14,15)(H,11,13,18)

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Potential Energy
Epot(MMFF94)=21.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.202 g/mol  logS: -0.35405  SlogP: -1.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403689  Sterimol/B1: 2.62469  Sterimol/B2: 2.9186  Sterimol/B3: 3.28829
  Sterimol/B4: 5.73991  Sterimol/L: 15.2022 
 
 Surface and Volume Properties
  Accessible surface: 450.217  Positive charged surface: 276.803  Negative charged surface: 173.414  Volume: 204.125
  Hydrophobic surface: 129.537  Hydrophilic surface: 320.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03252971
PUBCHEM-ZINC05382436