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NCID-ZINC01646665

 MMsINC code: MMs02287301
Type: Ionized
Formula: C8H7N3O7-2
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)/p-2

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Potential Energy
Epot(MMFF94)=69.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.158 g/mol  logS: -0.93826  SlogP: -5.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315074  Sterimol/B1: 3.43454  Sterimol/B2: 3.51791  Sterimol/B3: 4.74237
  Sterimol/B4: 6.01296  Sterimol/L: 11.1298 
 
 Surface and Volume Properties
  Accessible surface: 400.828  Positive charged surface: 163.375  Negative charged surface: 237.453  Volume: 192.375
  Hydrophobic surface: 48.6395  Hydrophilic surface: 352.1885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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: 0
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Parent related molecule:


MMs02287300
NCID-ZINC01646665