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NCID-ZINC02025342

 MMsINC code: MMs02378119
Type: Neutral
Formula: C9H11N3O6
SMILES:   O=C1NC(=O)NC(=C1)CN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C9H11N3O6/c13-6-1-5(10-9(18)11-6)2-12(3-7(14)15)4-8(16)17/h1H,2-4H2,(H,14,15)(H,16,17)(H2,10,11,13,18)

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Potential Energy
Epot(MMFF94)=21.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.202 g/mol  logS: -0.60142  SlogP: -1.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203401  Sterimol/B1: 2.49295  Sterimol/B2: 4.12064  Sterimol/B3: 5.4266
  Sterimol/B4: 5.53916  Sterimol/L: 11.9715 
 
 Surface and Volume Properties
  Accessible surface: 431.069  Positive charged surface: 255.697  Negative charged surface: 175.371  Volume: 207.875
  Hydrophobic surface: 102.184  Hydrophilic surface: 328.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02378120
NCID-ZINC02025342