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CHEMDIV-ZINC00266242

 MMsINC code: MMs00848280
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1nc(cc1C#N)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C13H12N2O4/c1-16-11-4-8(5-12(17-2)13(11)18-3)10-6-9(7-14)19-15-10/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=91.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.0814  SlogP: 2.23908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348668  Sterimol/B1: 2.16065  Sterimol/B2: 2.38455  Sterimol/B3: 3.02173
  Sterimol/B4: 9.4274  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 491.966  Positive charged surface: 348.328  Negative charged surface: 143.638  Volume: 238.25
  Hydrophobic surface: 355.451  Hydrophilic surface: 136.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.