MMsINC Database Search


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MMsINC code: MMs01583690

Type: Tautomer
Formula: C₂₃H₁₈N₄

SMILES:

[nH]1nc(cc1-n1c2c(nc1Cc1ccccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C23H18N4/c1-3-9-17(10-4-1)15-22-24-19-13-7-8-14-21(19)27(22)23-16-20(25-26-23)18-11-5-2-6-12-18/h1-14,16H,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9416 kcal/mol

Physical Properties
Molecular Weight: 350.425 g/mol	logS: -6.29968	SlogP: 5.00637	Reactive groups: 0

Topological Properties
Globularity: 0.142709	Sterimol/B1: 2.1969	Sterimol/B2: 2.29472	Sterimol/B3: 5.86994
Sterimol/B4: 10.7622	Sterimol/L: 14.9932

Surface and Volume Properties
Accessible surface: 619.397	Positive charged surface: 332.148	Negative charged surface: 287.249	Volume: 350.625
Hydrophobic surface: 550.959	Hydrophilic surface: 68.438

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:

MMs01583689
ENAMINE-ZINC05072589