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IFLAB-ZINC00252923

 MMsINC code: MMs01978023
Type: Neutral
Formula: C13H14N2O2
SMILES:   o1cnc(C)c1C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C13H14N2O2/c1-8-4-5-11(6-9(8)2)15-13(16)12-10(3)14-7-17-12/h4-7H,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=59.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.58355  SlogP: 2.85216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340371  Sterimol/B1: 3.00785  Sterimol/B2: 3.07475  Sterimol/B3: 4.19378
  Sterimol/B4: 4.26326  Sterimol/L: 14.0364 
 
 Surface and Volume Properties
  Accessible surface: 461.924  Positive charged surface: 305.97  Negative charged surface: 155.954  Volume: 226.125
  Hydrophobic surface: 356.412  Hydrophilic surface: 105.512
 
 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.