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PUBCHEM-ZINC00510843

MMsINC code: MMs02695879

Type: Neutral
Formula: C14H13N3O6
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1ccccc1OC
InChI:   InChI=1/C14H13N3O6/c1-21-11-4-2-3-5-12(11)22-9-13(18)16-15-8-10-6-7-14(23-10)17(19)20/h2-8H,9H2,1H3,(H,16,18)/b15-8+

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Potential Energy
Epot(MMFF94)=128.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.273 g/mol  logS: -4.51841  SlogP: 1.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346009  Sterimol/B1: 2.37581  Sterimol/B2: 2.37701  Sterimol/B3: 2.51117
  Sterimol/B4: 7.47906  Sterimol/L: 18.8585 
 
 Surface and Volume Properties
  Accessible surface: 588.359  Positive charged surface: 334.379  Negative charged surface: 253.979  Volume: 276.625
  Hydrophobic surface: 367.606  Hydrophilic surface: 220.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.