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PUBCHEM-ZINC01591597

 MMsINC code: MMs02815632
Type: Neutral
Formula: C12H12N2O3
SMILES:   Oc1n(cnc1C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C12H12N2O3/c1-17-12(16)10-11(15)14(8-13-10)7-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3

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Potential Energy
Epot(MMFF94)=62.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.13497  SlogP: 1.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108849  Sterimol/B1: 2.78151  Sterimol/B2: 3.81188  Sterimol/B3: 4.64373
  Sterimol/B4: 4.91665  Sterimol/L: 13.9136 
 
 Surface and Volume Properties
  Accessible surface: 448.692  Positive charged surface: 297.79  Negative charged surface: 150.902  Volume: 218.75
  Hydrophobic surface: 347.961  Hydrophilic surface: 100.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.