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PUBCHEM-ZINC05829374

 MMsINC code: MMs03404527
Type: Neutral
Formula: C8H16N3O4-3
SMILES:   O1C(CO)C(O)C(O)C([NH-])C1[N-]CC[NH-]
InChI:   InChI=1/C8H16N3O4/c9-1-2-11-8-5(10)7(14)6(13)4(3-12)15-8/h4-10,12-14H,1-3H2/q-3/t4-,5-,6+,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.233 g/mol  logS: 1.62204  SlogP: -2.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960319  Sterimol/B1: 2.92559  Sterimol/B2: 3.33358  Sterimol/B3: 4.92175
  Sterimol/B4: 5.7635  Sterimol/L: 12.1022 
 
 Surface and Volume Properties
  Accessible surface: 432.752  Positive charged surface: 314.29  Negative charged surface: 118.463  Volume: 196
  Hydrophobic surface: 192.208  Hydrophilic surface: 240.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 3  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: 1
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Ions/Tautomers related molecules


MMs03404528
PUBCHEM-ZINC05829374