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PUBCHEM-ZINC06371665

 MMsINC code: MMs03689931
Type: Neutral
Formula: C11H11N3O3
SMILES:   O=Nc1c(n(O)[n+]([O-])c1CC)-c1ccccc1
InChI:   InChI=1/C11H11N3O3/c1-2-9-10(12-15)11(14(17)13(9)16)8-6-4-3-5-7-8/h3-7,17H,2H2,1H3

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Potential Energy
Epot(MMFF94)=88.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -3.13595  SlogP: 1.98607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720727  Sterimol/B1: 2.22179  Sterimol/B2: 3.76643  Sterimol/B3: 3.92794
  Sterimol/B4: 4.89584  Sterimol/L: 13.4525 
 
 Surface and Volume Properties
  Accessible surface: 425.325  Positive charged surface: 217.284  Negative charged surface: 208.041  Volume: 207.75
  Hydrophobic surface: 300.779  Hydrophilic surface: 124.546
 
 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.