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CHEMBRIDGE-ZINC04192102

 MMsINC code: MMs00765500
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1cccc1C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C13H12N2O4/c1-17-10-6-4-9(5-7-10)12(14)15-19-13(16)11-3-2-8-18-11/h2-8H,1H3,(H2,14,15)

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Potential Energy
Epot(MMFF94)=95.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.73018  SlogP: 1.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00276855  Sterimol/B1: 2.37431  Sterimol/B2: 2.37608  Sterimol/B3: 2.58806
  Sterimol/B4: 5.84778  Sterimol/L: 17.4496 
 
 Surface and Volume Properties
  Accessible surface: 496.828  Positive charged surface: 295.863  Negative charged surface: 200.965  Volume: 238.75
  Hydrophobic surface: 368.235  Hydrophilic surface: 128.593
 
 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.