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PUBCHEM-ZINC06157526

 MMsINC code: MMs03568548
Type: Neutral
Formula: C13H19N3O
SMILES:   OC(C\C(=N\N=C(/N)\c1ccccc1)\C)(C)C
InChI:   InChI=1/C13H19N3O/c1-10(9-13(2,3)17)15-16-12(14)11-7-5-4-6-8-11/h4-8,17H,9H2,1-3H3,(H2,14,16)/b15-10-

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Potential Energy
Epot(MMFF94)=61.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -2.61097  SlogP: 1.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677249  Sterimol/B1: 2.30114  Sterimol/B2: 2.81701  Sterimol/B3: 4.34132
  Sterimol/B4: 6.64128  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 479.753  Positive charged surface: 298.995  Negative charged surface: 180.758  Volume: 245.5
  Hydrophobic surface: 344.492  Hydrophilic surface: 135.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.