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MDPI-ZINC03849331

 MMsINC code: MMs02182394
Type: Neutral
Formula: C13H12N6O2
SMILES:   Oc1ccc(N=Nc2c3n(nc2N)C(=CC(=O)N3)C)cc1
InChI:   InChI=1/C13H12N6O2/c1-7-6-10(21)15-13-11(12(14)18-19(7)13)17-16-8-2-4-9(20)5-3-8/h2-6,20H,1H3,(H2,14,18)(H,15,21)/b17-16+

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Potential Energy
Epot(MMFF94)=54.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.279 g/mol  logS: -2.51884  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042833  Sterimol/B1: 2.36682  Sterimol/B2: 2.383  Sterimol/B3: 4.21978
  Sterimol/B4: 6.08354  Sterimol/L: 16.3265 
 
 Surface and Volume Properties
  Accessible surface: 504.795  Positive charged surface: 284.746  Negative charged surface: 220.048  Volume: 250.25
  Hydrophobic surface: 303.22  Hydrophilic surface: 201.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.