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MAYBRIDGE-ZINC00154331

 MMsINC code: MMs02142623
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1cc(ccc1)\C=N\NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H18N4O2/c1-12-7-8-22-16(9-12)20-13(2)17(22)18(23)21-19-11-14-5-4-6-15(10-14)24-3/h4-11H,1-3H3,(H,21,23)/b19-11+

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Potential Energy
Epot(MMFF94)=88.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.61608  SlogP: 2.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413567  Sterimol/B1: 2.47373  Sterimol/B2: 3.35039  Sterimol/B3: 4.25782
  Sterimol/B4: 8.26859  Sterimol/L: 19.1825 
 
 Surface and Volume Properties
  Accessible surface: 619.487  Positive charged surface: 389.498  Negative charged surface: 229.989  Volume: 313.875
  Hydrophobic surface: 518.644  Hydrophilic surface: 100.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.