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ASINEX-ZINC00271402

MMsINC code: MMs00104635

Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)C(n1c2c(nc1)cccc2)C
InChI:   InChI=1/C10H10N2O2/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.02164  SlogP: 1.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134927  Sterimol/B1: 2.34764  Sterimol/B2: 3.72262  Sterimol/B3: 4.11011
  Sterimol/B4: 5.05505  Sterimol/L: 11.7019 
 
 Surface and Volume Properties
  Accessible surface: 378.516  Positive charged surface: 221.134  Negative charged surface: 157.382  Volume: 178.75
  Hydrophobic surface: 243.073  Hydrophilic surface: 135.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00104636
ASINEX-ZINC00271402