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IBS-ZINC00491458

 MMsINC code: MMs01738544
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC1N(c2ccccc2)C(=O)NC1O
InChI:   InChI=1/C9H10N2O3/c12-7-8(13)11(9(14)10-7)6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,10,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.82742  SlogP: -0.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451462  Sterimol/B1: 2.76906  Sterimol/B2: 3.04936  Sterimol/B3: 3.57513
  Sterimol/B4: 4.4191  Sterimol/L: 11.9889 
 
 Surface and Volume Properties
  Accessible surface: 372.218  Positive charged surface: 225.287  Negative charged surface: 146.931  Volume: 173.375
  Hydrophobic surface: 207.08  Hydrophilic surface: 165.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.