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CHEMSTAR-ZINC04525733

 MMsINC code: MMs01115120
Type: Neutral
Formula: C13H17N3O3
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C(=O)NC(C)(C)C
InChI:   InChI=1/C13H17N3O3/c1-13(2,3)15-11(18)12(19)16-14-8-9-4-6-10(17)7-5-9/h4-8,17H,1-3H3,(H,15,18)(H,16,19)/b14-8+

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Potential Energy
Epot(MMFF94)=84.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.5625  SlogP: 0.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025651  Sterimol/B1: 2.39249  Sterimol/B2: 3.1549  Sterimol/B3: 4.67793
  Sterimol/B4: 4.855  Sterimol/L: 17.6808 
 
 Surface and Volume Properties
  Accessible surface: 519.251  Positive charged surface: 326.062  Negative charged surface: 193.188  Volume: 254.25
  Hydrophobic surface: 298.91  Hydrophilic surface: 220.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.