MMsINC Database Search


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MMsINC code: MMs01741561

Type: Tautomer
Formula: C₁₉H₁₈N₅+

SMILES:

[nH+]1ccc(NCc2ccccc2)c(C#N)c1NCc1cccnc1

InChI:

InChI=1/C19H17N5/c20-11-17-18(23-13-15-5-2-1-3-6-15)8-10-22-19(17)24-14-16-7-4-9-21-12-16/h1-10,12H,13-14H2,(H2,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6255 kcal/mol

Physical Properties
Molecular Weight: 316.388 g/mol	logS: -2.63512	SlogP: 3.52438	Reactive groups: 0

Topological Properties
Globularity: 0.0478792	Sterimol/B1: 2.51999	Sterimol/B2: 3.59228	Sterimol/B3: 3.83619
Sterimol/B4: 7.50495	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 613.057	Positive charged surface: 413.7	Negative charged surface: 199.357	Volume: 323
Hydrophobic surface: 466.122	Hydrophilic surface: 146.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01741560
IBS-ZINC00501657