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IBS-ZINC05346773

 MMsINC code: MMs01942164
Type: Neutral
Formula: C17H14N6O2
SMILES:   o1cccc1C(=O)Nc1ccc(Nc2ncnc3n(ncc23)C)cc1
InChI:   InChI=1/C17H14N6O2/c1-23-16-13(9-20-23)15(18-10-19-16)21-11-4-6-12(7-5-11)22-17(24)14-3-2-8-25-14/h2-10H,1H3,(H,22,24)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=86.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.339 g/mol  logS: -4.88211  SlogP: 3.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805557  Sterimol/B1: 2.4785  Sterimol/B2: 2.79272  Sterimol/B3: 3.9984
  Sterimol/B4: 4.6928  Sterimol/L: 20.5341 
 
 Surface and Volume Properties
  Accessible surface: 588.079  Positive charged surface: 386.936  Negative charged surface: 195.215  Volume: 302.625
  Hydrophobic surface: 449.551  Hydrophilic surface: 138.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.