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NCID-ZINC01688675

 MMsINC code: MMs02321289
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(Nc1[n+]([O-])cccc1C)c1ccccc1
InChI:   InChI=1/C13H12N2O2/c1-10-6-5-9-15(17)12(10)14-13(16)11-7-3-2-4-8-11/h2-9H,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=89.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.90175  SlogP: 1.88072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830528  Sterimol/B1: 2.15749  Sterimol/B2: 2.74675  Sterimol/B3: 3.89715
  Sterimol/B4: 6.29436  Sterimol/L: 14.1333 
 
 Surface and Volume Properties
  Accessible surface: 444.401  Positive charged surface: 219.545  Negative charged surface: 224.856  Volume: 218.375
  Hydrophobic surface: 375.039  Hydrophilic surface: 69.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.