MMsINC Database Search


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MMsINC code: MMs00120700

Type: Tautomer
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1c2c(nc1-c1c(n[nH]c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H16N4/c1-3-9-15(10-4-1)20-19(21(26-25-20)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)24-22/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)=92.3649 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -7.71664	SlogP: 5.287	Reactive groups: 0

Topological Properties
Globularity: 0.0591571	Sterimol/B1: 3.05761	Sterimol/B2: 3.11957	Sterimol/B3: 4.74669
Sterimol/B4: 7.81039	Sterimol/L: 15.393

Surface and Volume Properties
Accessible surface: 569.199	Positive charged surface: 315.404	Negative charged surface: 253.795	Volume: 329.25
Hydrophobic surface: 497.814	Hydrophilic surface: 71.385

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

search links for this molecule:

Parent related molecule:

MMs00120699
ASINEX-ZINC00338832