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NCID-ZINC04706542

 MMsINC code: MMs02395086
Type: Neutral
Formula: C6H11N3O7
SMILES:   OC(CC(=O)NO)(CC(=O)NO)C(=O)NO
InChI:   InChI=1/C6H11N3O7/c10-3(7-14)1-6(13,5(12)9-16)2-4(11)8-15/h13-16H,1-2H2,(H,7,10)(H,8,11)(H,9,12)

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Potential Energy
Epot(MMFF94)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.168 g/mol  logS: 0.60231  SlogP: -2.9861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114685  Sterimol/B1: 2.42227  Sterimol/B2: 2.73756  Sterimol/B3: 4.13711
  Sterimol/B4: 6.03032  Sterimol/L: 13.9931 
 
 Surface and Volume Properties
  Accessible surface: 410.231  Positive charged surface: 246.579  Negative charged surface: 163.652  Volume: 181.5
  Hydrophobic surface: 54.5262  Hydrophilic surface: 355.7048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.