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PUBCHEM-ZINC05965741

 MMsINC code: MMs03465780
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)c1ccc(cc1)CN(N=O)C
InChI:   InChI=1/C9H10N2O3/c1-11(10-14)6-7-2-4-8(5-3-7)9(12)13/h2-5H,6H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=46.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.52813  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964642  Sterimol/B1: 2.72126  Sterimol/B2: 2.90186  Sterimol/B3: 3.92726
  Sterimol/B4: 4.62738  Sterimol/L: 12.2612 
 
 Surface and Volume Properties
  Accessible surface: 382.638  Positive charged surface: 220.432  Negative charged surface: 162.206  Volume: 176.875
  Hydrophobic surface: 276.322  Hydrophilic surface: 106.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03465781
PUBCHEM-ZINC05965741