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IFLAB-ZINC00048660

 MMsINC code: MMs01972333
Type: Neutral
Formula: C16H13N3O2
SMILES:   O(C(=O)c1cc(\N=C\2/NC(=N)c3c/2cccc3)ccc1)C
InChI:   InChI=1/C16H13N3O2/c1-21-16(20)10-5-4-6-11(9-10)18-15-13-8-3-2-7-12(13)14(17)19-15/h2-9H,1H3,(H2,17,18,19)

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Potential Energy
Epot(MMFF94)=73.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.54184  SlogP: 2.48007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354495  Sterimol/B1: 2.51419  Sterimol/B2: 3.63473  Sterimol/B3: 3.91224
  Sterimol/B4: 5.42989  Sterimol/L: 17.1815 
 
 Surface and Volume Properties
  Accessible surface: 516.189  Positive charged surface: 319.728  Negative charged surface: 196.46  Volume: 264.125
  Hydrophobic surface: 384.871  Hydrophilic surface: 131.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.