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MDPI-ZINC04293726

 MMsINC code: MMs02187496
Type: Neutral
Formula: C13H12N8O
SMILES:   O(\C=N/c1n(ncc1C#N)-c1ncnc2n(ncc12)C)CC
InChI:   InChI=1/C13H12N8O/c1-3-22-8-17-11-9(4-14)5-19-21(11)13-10-6-18-20(2)12(10)15-7-16-13/h5-8H,3H2,1-2H3/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.294 g/mol  logS: -3.11228  SlogP: 1.47618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145078  Sterimol/B1: 1.969  Sterimol/B2: 2.40536  Sterimol/B3: 5.76391
  Sterimol/B4: 7.62158  Sterimol/L: 14.1982 
 
 Surface and Volume Properties
  Accessible surface: 529.783  Positive charged surface: 395.968  Negative charged surface: 128.279  Volume: 270
  Hydrophobic surface: 338.097  Hydrophilic surface: 191.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.