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MDPI-ZINC03845108

 MMsINC code: MMs02178386
Type: Neutral
Formula: C18H16N6O
SMILES:   [O-][N+](=Nc1ccc(N)cc1)c1ccc(N=Nc2ccc(N)cc2)cc1
InChI:   InChI=1/C18H16N6O/c19-13-1-5-15(6-2-13)21-22-16-9-11-18(12-10-16)24(25)23-17-7-3-14(20)4-8-17/h1-12H,19-20H2/b22-21-,24-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -4.94553  SlogP: 5.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207519  Sterimol/B1: 4.2119  Sterimol/B2: 4.47591  Sterimol/B3: 5.33408
  Sterimol/B4: 5.55001  Sterimol/L: 14.1354 
 
 Surface and Volume Properties
  Accessible surface: 557.864  Positive charged surface: 305.057  Negative charged surface: 252.807  Volume: 307
  Hydrophobic surface: 378.9  Hydrophilic surface: 178.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.