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PUBCHEM-ZINC06483997

 MMsINC code: MMs03760268
Type: Neutral
Formula: C15H16N2O2
SMILES:   o1nc(c2N=C(CC(Cc12)c1ccccc1O)C)C
InChI:   InChI=1/C15H16N2O2/c1-9-7-11(12-5-3-4-6-13(12)18)8-14-15(16-9)10(2)17-19-14/h3-6,11,18H,7-8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.36831  SlogP: 3.51099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130122  Sterimol/B1: 3.75145  Sterimol/B2: 3.92007  Sterimol/B3: 3.96949
  Sterimol/B4: 5.72421  Sterimol/L: 14.4669 
 
 Surface and Volume Properties
  Accessible surface: 482.427  Positive charged surface: 293.684  Negative charged surface: 188.743  Volume: 247.75
  Hydrophobic surface: 404.91  Hydrophilic surface: 77.517
 
 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.