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CHEMDIV-ZINC00199806

 MMsINC code: MMs00838240
Type: Neutral
Formula: C17H16N2O
SMILES:   o1nc(nc1-c1cc(C)c(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O/c1-11-4-7-14(8-5-11)16-18-17(20-19-16)15-9-6-12(2)13(3)10-15/h4-10H,1-3H3

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Potential Energy
Epot(MMFF94)=82.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -7.45933  SlogP: 4.32886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589076  Sterimol/B1: 2.10263  Sterimol/B2: 2.51227  Sterimol/B3: 3.66898
  Sterimol/B4: 4.5157  Sterimol/L: 17.3216 
 
 Surface and Volume Properties
  Accessible surface: 528.284  Positive charged surface: 294.445  Negative charged surface: 233.839  Volume: 268.375
  Hydrophobic surface: 476.529  Hydrophilic surface: 51.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.