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MAYBRIDGE-ZINC00138695

 MMsINC code: MMs02138915
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1n(nc(c1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C13H16N2O/c1-13(2,3)15-12(16)9-11(14-15)10-7-5-4-6-8-10/h4-9,16H,1-3H3

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Potential Energy
Epot(MMFF94)=58.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -3.04105  SlogP: 3.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618595  Sterimol/B1: 2.35595  Sterimol/B2: 4.03321  Sterimol/B3: 4.32364
  Sterimol/B4: 4.88866  Sterimol/L: 13.4759 
 
 Surface and Volume Properties
  Accessible surface: 447.958  Positive charged surface: 268.33  Negative charged surface: 179.628  Volume: 225.375
  Hydrophobic surface: 344.988  Hydrophilic surface: 102.97
 
 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.