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PUBCHEM-ZINC05502863

 MMsINC code: MMs03289829
Type: Neutral
Formula: C8H12N2O5
SMILES:   Oc1n(cnc1C(OC)=O)CC(O)CO
InChI:   InChI=1/C8H12N2O5/c1-15-8(14)6-7(13)10(4-9-6)2-5(12)3-11/h4-5,11-13H,2-3H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.193 g/mol  logS: 0.03801  SlogP: -1.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500829  Sterimol/B1: 2.74089  Sterimol/B2: 3.35719  Sterimol/B3: 3.5299
  Sterimol/B4: 4.369  Sterimol/L: 14.5229 
 
 Surface and Volume Properties
  Accessible surface: 421.103  Positive charged surface: 315.57  Negative charged surface: 105.533  Volume: 190.25
  Hydrophobic surface: 234.309  Hydrophilic surface: 186.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.