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PUBCHEM-ZINC06293040

 MMsINC code: MMs03660511
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+/m1/s1

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Potential Energy
Epot(MMFF94)=39.3749 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: 0.281819  Sterimol/B1: 2.89636  Sterimol/B2: 3.94783  Sterimol/B3: 4.49902
  Sterimol/B4: 4.52347  Sterimol/L: 10.6027 
 
 Surface and Volume Properties
  Accessible surface: 395.315  Positive charged surface: 301.476  Negative charged surface: 93.8388  Volume: 184.75
  Hydrophobic surface: 70.7719  Hydrophilic surface: 324.5431
 
 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


MMs03660512
PUBCHEM-ZINC06293040