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NCID-ZINC01646665

 MMsINC code: MMs02287300
Type: Neutral
Formula: C8H9N3O7
SMILES:   O=C1NC(=O)NC(=O)C1N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C8H9N3O7/c12-3(13)1-11(2-4(14)15)5-6(16)9-8(18)10-7(5)17/h5H,1-2H2,(H,12,13)(H,14,15)(H2,9,10,16,17,18)

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Potential Energy
Epot(MMFF94)=46.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.174 g/mol  logS: -0.41736  SlogP: -2.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264944  Sterimol/B1: 3.53148  Sterimol/B2: 4.37045  Sterimol/B3: 4.59034
  Sterimol/B4: 5.47059  Sterimol/L: 11.3643 
 
 Surface and Volume Properties
  Accessible surface: 402.847  Positive charged surface: 220.159  Negative charged surface: 182.688  Volume: 193.625
  Hydrophobic surface: 48.1574  Hydrophilic surface: 354.6896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02287301
NCID-ZINC01646665