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APOLLO-ZINC00154021

 MMsINC code: MMs00044204
Type: Neutral
Formula: C16H18N2O
SMILES:   O=C(Cc1ncncc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H18N2O/c1-16(2,3)13-6-4-12(5-7-13)15(19)10-14-8-9-17-11-18-14/h4-9,11H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=73.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -4.59452  SlogP: 3.19947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513385  Sterimol/B1: 2.48411  Sterimol/B2: 2.92059  Sterimol/B3: 4.5617
  Sterimol/B4: 4.63533  Sterimol/L: 15.6596 
 
 Surface and Volume Properties
  Accessible surface: 503.39  Positive charged surface: 339.83  Negative charged surface: 163.559  Volume: 263.25
  Hydrophobic surface: 364.785  Hydrophilic surface: 138.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.