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CHEMBLOCK-ZINC00051172

 MMsINC code: MMs00489109
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C1NC(C=C(N1)\C=C\c1ccccc1)(C)C
InChI:   InChI=1/C14H16N2O/c1-14(2)10-12(15-13(17)16-14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,17)/b9-8+

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Potential Energy
Epot(MMFF94)=19.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -3.25268  SlogP: 2.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410809  Sterimol/B1: 2.38291  Sterimol/B2: 3.23193  Sterimol/B3: 4.85586
  Sterimol/B4: 5.79759  Sterimol/L: 14.6037 
 
 Surface and Volume Properties
  Accessible surface: 468.65  Positive charged surface: 271.51  Negative charged surface: 197.14  Volume: 235.125
  Hydrophobic surface: 343.385  Hydrophilic surface: 125.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.