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PUBCHEM-ZINC06753396

 MMsINC code: MMs03850463
Type: Ionized
Formula: C8H12N3O7-
SMILES:   O1C2(NC(=O)N(N)C2=O)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C8H12N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-14H,1,9H2,(H,10,17)/q-1/t2-,3-,4-,5-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.198 g/mol  logS: 0.27079  SlogP: -3.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265449  Sterimol/B1: 2.89767  Sterimol/B2: 3.63589  Sterimol/B3: 3.86141
  Sterimol/B4: 6.84395  Sterimol/L: 11.0025 
 
 Surface and Volume Properties
  Accessible surface: 407.837  Positive charged surface: 243.152  Negative charged surface: 164.685  Volume: 200.875
  Hydrophobic surface: 107.628  Hydrophilic surface: 300.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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MMs03850462
PUBCHEM-ZINC06753396