MMsINC Database Search


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MMsINC code: MMs01894775

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H16N4/c1-2-10-19-17(8-1)18-9-4-6-12-21(18)25-22(19)26-24-14-15-13-23-20-11-5-3-7-16(15)20/h1-14,23H,(H,25,26)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.34 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -6.07449	SlogP: 5.3153	Reactive groups: 0

Topological Properties
Globularity: 1.5875e-06	Sterimol/B1: 2.10606	Sterimol/B2: 2.10709	Sterimol/B3: 3.46756
Sterimol/B4: 8.4007	Sterimol/L: 16.3915

Surface and Volume Properties
Accessible surface: 590.004	Positive charged surface: 301.796	Negative charged surface: 265.444	Volume: 331.25
Hydrophobic surface: 481.001	Hydrophilic surface: 109.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.