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IBS-ZINC04728720

 MMsINC code: MMs01889594
Type: Neutral
Formula: C17H15N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C17H15N3O3/c1-2-23-17(22)11-7-9-12(10-8-11)19-20-15-13-5-3-4-6-14(13)18-16(15)21/h3-10,19H,2H2,1H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=109.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -4.36558  SlogP: 2.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00540561  Sterimol/B1: 2.40335  Sterimol/B2: 2.63388  Sterimol/B3: 4.24586
  Sterimol/B4: 5.5774  Sterimol/L: 18.8245 
 
 Surface and Volume Properties
  Accessible surface: 567.403  Positive charged surface: 332.745  Negative charged surface: 234.659  Volume: 289.25
  Hydrophobic surface: 402.179  Hydrophilic surface: 165.224
 
 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.