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CHEMBLOCK-ZINC01429937

 MMsINC code: MMs00523169
Type: Neutral
Formula: C18H17N3O3
SMILES:   o1nc(nc1C(=O)NC(C)c1ccccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H17N3O3/c1-12(13-7-4-3-5-8-13)19-17(22)18-20-16(21-24-18)14-9-6-10-15(11-14)23-2/h3-12H,1-2H3,(H,19,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=91.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -5.47535  SlogP: 3.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264359  Sterimol/B1: 2.2906  Sterimol/B2: 2.31288  Sterimol/B3: 4.91814
  Sterimol/B4: 6.38534  Sterimol/L: 19.1025 
 
 Surface and Volume Properties
  Accessible surface: 598.743  Positive charged surface: 348.608  Negative charged surface: 250.135  Volume: 307.125
  Hydrophobic surface: 470.36  Hydrophilic surface: 128.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.