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NCID-ZINC01688428

 MMsINC code: MMs02320995
Type: Neutral
Formula: C21H17N3O3
SMILES:   O(C)c1ccccc1-n1nc2c(C(=O)C(Nc3ccccc3)=CC2=O)c1C
InChI:   InChI=1/C21H17N3O3/c1-13-19-20(23-24(13)16-10-6-7-11-18(16)27-2)17(25)12-15(21(19)26)22-14-8-4-3-5-9-14/h3-12,22H,1-2H3

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Potential Energy
Epot(MMFF94)=154.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -4.97631  SlogP: 3.56432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406102  Sterimol/B1: 2.3545  Sterimol/B2: 3.48231  Sterimol/B3: 4.65622
  Sterimol/B4: 7.03939  Sterimol/L: 17.185 
 
 Surface and Volume Properties
  Accessible surface: 608.899  Positive charged surface: 355.505  Negative charged surface: 253.395  Volume: 339.875
  Hydrophobic surface: 489.165  Hydrophilic surface: 119.734
 
 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.