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CHEMBLOCK-ZINC01087986

 MMsINC code: MMs00515890
Type: Neutral
Formula: C8H9N3O5
SMILES:   O=C1NC(=O)NC(=C1)C(=O)NCCC(O)=O
InChI:   InChI=1/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)

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Potential Energy
Epot(MMFF94)=-27.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -0.76218  SlogP: -1.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110271  Sterimol/B1: 2.37426  Sterimol/B2: 2.37695  Sterimol/B3: 2.62691
  Sterimol/B4: 5.66113  Sterimol/L: 14.5679 
 
 Surface and Volume Properties
  Accessible surface: 406.186  Positive charged surface: 232.372  Negative charged surface: 173.814  Volume: 183.125
  Hydrophobic surface: 114.919  Hydrophilic surface: 291.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00515891
CHEMBLOCK-ZINC01087986