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CHEMSTAR-ZINC04553881

 MMsINC code: MMs01117582
Type: Neutral
Formula: C18H13N3O3
SMILES:   Oc1n(nc(C)c1N1C(=O)c2c(cccc2)C1=O)-c1ccccc1
InChI:   InChI=1/C18H13N3O3/c1-11-15(18(24)21(19-11)12-7-3-2-4-8-12)20-16(22)13-9-5-6-10-14(13)17(20)23/h2-10,24H,1H3

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Potential Energy
Epot(MMFF94)=118.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -4.1752  SlogP: 2.68692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713933  Sterimol/B1: 2.35266  Sterimol/B2: 3.3611  Sterimol/B3: 4.67391
  Sterimol/B4: 7.38866  Sterimol/L: 16.7883 
 
 Surface and Volume Properties
  Accessible surface: 548.458  Positive charged surface: 278.605  Negative charged surface: 269.853  Volume: 291.5
  Hydrophobic surface: 435.513  Hydrophilic surface: 112.945
 
 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.