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PUBCHEM-ZINC05762980

 MMsINC code: MMs03376306
Type: Neutral
Formula: C11H13N3O7
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N/NC(OC(COC(=O)C)C)=O
InChI:   InChI=1/C11H13N3O7/c1-7(6-19-8(2)15)20-11(16)13-12-5-9-3-4-10(21-9)14(17)18/h3-5,7H,6H2,1-2H3,(H,13,16)/b12-5-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.239 g/mol  logS: -3.44287  SlogP: 1.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367708  Sterimol/B1: 2.12231  Sterimol/B2: 2.40177  Sterimol/B3: 4.42884
  Sterimol/B4: 6.58866  Sterimol/L: 16.8431 
 
 Surface and Volume Properties
  Accessible surface: 547.983  Positive charged surface: 303.62  Negative charged surface: 244.363  Volume: 250.375
  Hydrophobic surface: 293.361  Hydrophilic surface: 254.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.