MMsINC Database Search


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MMsINC code: MMs01671018

Type: Tautomer
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1c2c(nc1-c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6339 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -7.03933	SlogP: 5.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0123543	Sterimol/B1: 2.49123	Sterimol/B2: 2.74981	Sterimol/B3: 2.78577
Sterimol/B4: 10.271	Sterimol/L: 17.1025

Surface and Volume Properties
Accessible surface: 591.56	Positive charged surface: 306.335	Negative charged surface: 285.226	Volume: 331.75
Hydrophobic surface: 535.878	Hydrophilic surface: 55.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01671017
ENAMINE-ZINC06550252