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PUBCHEM-ZINC06068694

 MMsINC code: MMs03521585
Type: Neutral
Formula: C12H15N3O6
SMILES:   O1N(Cc2c(onc2O)C)C(=O)C(CC(N)C(O)=O)=C1C
InChI:   InChI=1/C12H15N3O6/c1-5-8(10(16)14-20-5)4-15-11(17)7(6(2)21-15)3-9(13)12(18)19/h9H,3-4,13H2,1-2H3,(H,14,16)(H,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=86.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -0.77313  SlogP: 0.30482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136734  Sterimol/B1: 2.26324  Sterimol/B2: 3.03791  Sterimol/B3: 4.46918
  Sterimol/B4: 7.67461  Sterimol/L: 12.7056 
 
 Surface and Volume Properties
  Accessible surface: 494.742  Positive charged surface: 278.335  Negative charged surface: 216.406  Volume: 252.125
  Hydrophobic surface: 241.427  Hydrophilic surface: 253.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.