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CHEMDIV-ZINC06752738

 MMsINC code: MMs01015956
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1Nc2n(ncc2C(=C1)C)C(C)c1ccccc1
InChI:   InChI=1/C15H15N3O/c1-10-8-14(19)17-15-13(10)9-16-18(15)11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.28201  SlogP: 2.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169629  Sterimol/B1: 2.77007  Sterimol/B2: 3.24472  Sterimol/B3: 5.06152
  Sterimol/B4: 6.33715  Sterimol/L: 13.479 
 
 Surface and Volume Properties
  Accessible surface: 477.564  Positive charged surface: 280.189  Negative charged surface: 197.376  Volume: 251.25
  Hydrophobic surface: 386.389  Hydrophilic surface: 91.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.