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ASINEX-ZINC00294794

 MMsINC code: MMs00111703
Type: Neutral
Formula: C12H14N2O2
SMILES:   O(CC(O)Cn1ccnc1)c1ccccc1
InChI:   InChI=1/C12H14N2O2/c15-11(8-14-7-6-13-10-14)9-16-12-4-2-1-3-5-12/h1-7,10-11,15H,8-9H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.52529  SlogP: 1.5894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613594  Sterimol/B1: 3.47701  Sterimol/B2: 3.51374  Sterimol/B3: 3.72845
  Sterimol/B4: 4.19844  Sterimol/L: 15.4216 
 
 Surface and Volume Properties
  Accessible surface: 457.054  Positive charged surface: 306.098  Negative charged surface: 150.956  Volume: 217.5
  Hydrophobic surface: 375.94  Hydrophilic surface: 81.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.