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PUBCHEM-ZINC06591332

 MMsINC code: MMs03810350
Type: Neutral
Formula: C11H15N3O5
SMILES:   OC1C(O)C(=CC1(N1C=CC(=NC1=O)N)CO)CO
InChI:   InChI=1/C11H15N3O5/c12-7-1-2-14(10(19)13-7)11(5-16)3-6(4-15)8(17)9(11)18/h1-3,8-9,15-18H,4-5H2,(H2,12,13,19)/t8-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -0.36191  SlogP: -2.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234016  Sterimol/B1: 3.04263  Sterimol/B2: 4.11444  Sterimol/B3: 4.87726
  Sterimol/B4: 5.54843  Sterimol/L: 12.7189 
 
 Surface and Volume Properties
  Accessible surface: 452.666  Positive charged surface: 326.591  Negative charged surface: 126.075  Volume: 229.875
  Hydrophobic surface: 153.92  Hydrophilic surface: 298.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.