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CHEMBRIDGE-ZINC02381407

 MMsINC code: MMs00708593
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(C(C(NNC(=N)c1ccc(cc1)C)=C)(C)C)C
InChI:   InChI=1/C15H21N3O/c1-10-6-8-13(9-7-10)14(16)18-17-11(2)15(4,5)12(3)19/h6-9,17H,2H2,1,3-5H3,(H2,16,18)

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Potential Energy
Epot(MMFF94)=92.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.08893  SlogP: 2.54349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395254  Sterimol/B1: 3.48505  Sterimol/B2: 3.6761  Sterimol/B3: 3.97054
  Sterimol/B4: 4.59351  Sterimol/L: 16.1875 
 
 Surface and Volume Properties
  Accessible surface: 522.342  Positive charged surface: 294.301  Negative charged surface: 228.042  Volume: 274.875
  Hydrophobic surface: 374.764  Hydrophilic surface: 147.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.