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MDPI-ZINC04262753

 MMsINC code: MMs02184918
Type: Neutral
Formula: C17H13N5O2
SMILES:   O(C)c1ccccc1N\N=C(\C#N)/C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C17H13N5O2/c1-24-15-9-5-4-8-13(15)21-22-14(10-18)16-19-12-7-3-2-6-11(12)17(23)20-16/h2-9,21H,1H3,(H,19,20,23)/b22-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.324 g/mol  logS: -4.56647  SlogP: 2.46028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106154  Sterimol/B1: 2.07811  Sterimol/B2: 4.3002  Sterimol/B3: 4.62492
  Sterimol/B4: 10.202  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 571.626  Positive charged surface: 333.711  Negative charged surface: 237.915  Volume: 294
  Hydrophobic surface: 402.334  Hydrophilic surface: 169.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.