MMsINC Database Search


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MMsINC code: MMs01923260

Type: Tautomer
Formula: C₁₈H₁₄N₄

SMILES:

n1c(-c2ccccc2)c(C)c(-c2cccnc2)c(C#N)c1N

InChI:

InChI=1/C18H14N4/c1-12-16(14-8-5-9-21-11-14)15(10-19)18(20)22-17(12)13-6-3-2-4-7-13/h2-9,11H,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5368 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.2337	SlogP: 3.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0729309	Sterimol/B1: 2.47266	Sterimol/B2: 3.1902	Sterimol/B3: 3.50303
Sterimol/B4: 7.52659	Sterimol/L: 14.531

Surface and Volume Properties
Accessible surface: 512.943	Positive charged surface: 311.781	Negative charged surface: 198.028	Volume: 280.25
Hydrophobic surface: 361.6	Hydrophilic surface: 151.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01923259
IBS-ZINC05112203