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CHEMDIV-ZINC06072044

 MMsINC code: MMs00997928
Type: Neutral
Formula: C10H12N2O5
SMILES:   O1C2N3C=C(C)C(=O)N=C3OC2C(O)C1CO
InChI:   InChI=1/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -0.57035  SlogP: -1.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983393  Sterimol/B1: 3.36127  Sterimol/B2: 3.50249  Sterimol/B3: 3.66886
  Sterimol/B4: 5.06651  Sterimol/L: 12.3389 
 
 Surface and Volume Properties
  Accessible surface: 424.408  Positive charged surface: 278.612  Negative charged surface: 145.796  Volume: 203.625
  Hydrophobic surface: 219.161  Hydrophilic surface: 205.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.