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NCID-ZINC04802118

 MMsINC code: MMs02407304
Type: Neutral
Formula: C6H14N2O5
SMILES:   OC(C(O)C(N)\C=N\O)C(O)CO
InChI:   InChI=1/C6H14N2O5/c7-3(1-8-13)5(11)6(12)4(10)2-9/h1,3-6,9-13H,2,7H2/b8-1+/t3-,4+,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=86.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.187 g/mol  logS: 1.68049  SlogP: -3.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143239  Sterimol/B1: 3.02932  Sterimol/B2: 3.54266  Sterimol/B3: 3.82581
  Sterimol/B4: 4.35765  Sterimol/L: 12.4257 
 
 Surface and Volume Properties
  Accessible surface: 386.448  Positive charged surface: 275.234  Negative charged surface: 111.214  Volume: 169.75
  Hydrophobic surface: 93.804  Hydrophilic surface: 292.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02407305
NCID-ZINC04802118