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IBS-ZINC02444760

 MMsINC code: MMs01866690
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1cc(ccc1O)\C=N\NC(=O)c1n[nH]c(c1)-c1ccc(cc1)C
InChI:   InChI=1/C18H16N4O3/c1-11-2-5-13(6-3-11)14-9-15(21-20-14)18(25)22-19-10-12-4-7-16(23)17(24)8-12/h2-10,23-24H,1H3,(H,20,21)(H,22,25)/b19-10+

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Potential Energy
Epot(MMFF94)=102.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.27231  SlogP: 2.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197068  Sterimol/B1: 2.28689  Sterimol/B2: 2.51643  Sterimol/B3: 3.65095
  Sterimol/B4: 4.40987  Sterimol/L: 21.5939 
 
 Surface and Volume Properties
  Accessible surface: 620.109  Positive charged surface: 356.681  Negative charged surface: 263.428  Volume: 312.25
  Hydrophobic surface: 376.611  Hydrophilic surface: 243.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01866691
IBS-ZINC02444760