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MDPI-ZINC03849333

 MMsINC code: MMs02182395
Type: Neutral
Formula: C13H13N7
SMILES:   n12nc(N)c(N=Nc3cccnc3)c1N=C(C=C2C)C
InChI:   InChI=1/C13H13N7/c1-8-6-9(2)20-13(16-8)11(12(14)19-20)18-17-10-4-3-5-15-7-10/h3-7H,1-2H3,(H2,14,19)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.296 g/mol  logS: -1.88356  SlogP: 3.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658001  Sterimol/B1: 2.07763  Sterimol/B2: 2.37778  Sterimol/B3: 2.51208
  Sterimol/B4: 8.27543  Sterimol/L: 15.3463 
 
 Surface and Volume Properties
  Accessible surface: 506.132  Positive charged surface: 330.581  Negative charged surface: 175.551  Volume: 252
  Hydrophobic surface: 396.554  Hydrophilic surface: 109.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.