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PUBCHEM-ZINC05834321

 MMsINC code: MMs03407138
Type: Neutral
Formula: C7H15N3O5
SMILES:   OC1C(N=C(N)N)C(O)C(O)C(O)C1O
InChI:   InChI=1/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6+

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Potential Energy
Epot(MMFF94)=44.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.213 g/mol  logS: 0.95278  SlogP: -4.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158212  Sterimol/B1: 3.12751  Sterimol/B2: 3.16665  Sterimol/B3: 4.55117
  Sterimol/B4: 4.5537  Sterimol/L: 11.0825 
 
 Surface and Volume Properties
  Accessible surface: 399.722  Positive charged surface: 308.11  Negative charged surface: 91.6126  Volume: 184.625
  Hydrophobic surface: 69.4478  Hydrophilic surface: 330.2742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03407139
PUBCHEM-ZINC05834321