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ASINEX-ZINC00264549

 MMsINC code: MMs00102659
Type: Tautomer
Formula: C12H14N2O2
SMILES:   O=C1NN=C(Cc2ccccc2)C1CCO
InChI:   InChI=1/C12H14N2O2/c15-7-6-10-11(13-14-12(10)16)8-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.03507  SlogP: 0.71347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103208  Sterimol/B1: 3.11476  Sterimol/B2: 3.28502  Sterimol/B3: 3.90014
  Sterimol/B4: 4.36526  Sterimol/L: 14.1282 
 
 Surface and Volume Properties
  Accessible surface: 439.928  Positive charged surface: 284.007  Negative charged surface: 155.921  Volume: 212.125
  Hydrophobic surface: 294.136  Hydrophilic surface: 145.792
 
 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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Parent related molecule:


MMs00102658
ASINEX-ZINC00264549