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MDPI-ZINC03852453

 MMsINC code: MMs02183892
Type: Neutral
Formula: C14H8N4O2
SMILES:   O=C1N(C(=O)c2c1cccc2)c1n[nH]c2ncccc12
InChI:   InChI=1/C14H8N4O2/c19-13-8-4-1-2-5-9(8)14(20)18(13)12-10-6-3-7-15-11(10)16-17-12/h1-7H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.244 g/mol  logS: -4.33149  SlogP: 1.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102162  Sterimol/B1: 3.14398  Sterimol/B2: 4.12747  Sterimol/B3: 4.41803
  Sterimol/B4: 4.77855  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 460.361  Positive charged surface: 249.185  Negative charged surface: 207.569  Volume: 230.5
  Hydrophobic surface: 304.87  Hydrophilic surface: 155.491
 
 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.