MMsINC Database Search


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MMsINC code: MMs02628087

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1c(c(nc1-c1[nH]c2c(n1)cccc2)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2868 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -8.1441	SlogP: 5.287	Reactive groups: 0

Topological Properties
Globularity: 0.0243456	Sterimol/B1: 2.78386	Sterimol/B2: 2.85574	Sterimol/B3: 3.30261
Sterimol/B4: 9.28626	Sterimol/L: 16.3664

Surface and Volume Properties
Accessible surface: 605.746	Positive charged surface: 350.133	Negative charged surface: 255.613	Volume: 331.25
Hydrophobic surface: 535.669	Hydrophilic surface: 70.077

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.