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PUBCHEM-ZINC05891565

 MMsINC code: MMs03431914
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1ccccc1-c1[nH]c(C)c(n1)C
InChI:   InChI=1/C11H12N2O/c1-7-8(2)13-11(12-7)9-5-3-4-6-10(9)14/h3-6,14H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=39.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.93959  SlogP: 2.39914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162871  Sterimol/B1: 2.39004  Sterimol/B2: 2.409  Sterimol/B3: 2.50244
  Sterimol/B4: 5.56704  Sterimol/L: 12.4588 
 
 Surface and Volume Properties
  Accessible surface: 406.366  Positive charged surface: 261.04  Negative charged surface: 145.326  Volume: 190.125
  Hydrophobic surface: 338.82  Hydrophilic surface: 67.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.