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PUBCHEM-ZINC05131858

 MMsINC code: MMs03206761
Type: Neutral
Formula: C6H12N2O4
SMILES:   OC1C(O)C(N=C(N)C1O)CO
InChI:   InChI=1/C6H12N2O4/c7-6-5(12)4(11)3(10)2(1-9)8-6/h2-5,9-12H,1H2,(H2,7,8)/t2-,3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=58.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.69745  SlogP: -3.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151477  Sterimol/B1: 2.83634  Sterimol/B2: 3.33065  Sterimol/B3: 4.39964
  Sterimol/B4: 4.6878  Sterimol/L: 9.55894 
 
 Surface and Volume Properties
  Accessible surface: 349.176  Positive charged surface: 269.935  Negative charged surface: 79.2416  Volume: 150
  Hydrophobic surface: 99.7601  Hydrophilic surface: 249.4159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.