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ASINEX-ZINC00313375

 MMsINC code: MMs00116545
Type: Neutral
Formula: C18H16N4O3
SMILES:   O1c2cc(ccc2OC1)\C=N\NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H16N4O3/c1-11-5-6-22-16(7-11)20-12(2)17(22)18(23)21-19-9-13-3-4-14-15(8-13)25-10-24-14/h3-9H,10H2,1-2H3,(H,21,23)/b19-9+

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Potential Energy
Epot(MMFF94)=89.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.5208  SlogP: 2.57172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392994  Sterimol/B1: 2.48426  Sterimol/B2: 3.54964  Sterimol/B3: 4.07188
  Sterimol/B4: 8.2521  Sterimol/L: 19.2772 
 
 Surface and Volume Properties
  Accessible surface: 613.826  Positive charged surface: 376.982  Negative charged surface: 236.844  Volume: 310.25
  Hydrophobic surface: 468.892  Hydrophilic surface: 144.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00116546
ASINEX-ZINC00313375