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ASINEX-ZINC00228900

 MMsINC code: MMs00094842
Type: Neutral
Formula: C15H18N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)C(C)(C)C
InChI:   InChI=1/C15H18N4O2/c1-15(2,3)13-8-11(17-18-13)14(21)19-16-9-10-6-4-5-7-12(10)20/h4-9,20H,1-3H3,(H,17,18)(H,19,21)/b16-9+

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Potential Energy
Epot(MMFF94)=81.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.68386  SlogP: 2.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220408  Sterimol/B1: 2.18318  Sterimol/B2: 3.48568  Sterimol/B3: 4.33607
  Sterimol/B4: 4.87756  Sterimol/L: 18.2587 
 
 Surface and Volume Properties
  Accessible surface: 553.894  Positive charged surface: 347.108  Negative charged surface: 206.787  Volume: 278.875
  Hydrophobic surface: 338.989  Hydrophilic surface: 214.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.