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MMsINC code: MMs01737281

Type: Tautomer
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCCn2ccnc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)15-16(14-6-3-2-4-7-14)21(18(24)17(15)23)10-5-9-20-11-8-19-12-20/h2-4,6-8,11-12,16,22H,5,9-10H2,1H3/b15-13+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7113 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.5964	SlogP: 2.6197	Reactive groups: 1

Topological Properties
Globularity: 0.116537	Sterimol/B1: 2.65932	Sterimol/B2: 4.61568	Sterimol/B3: 4.78643
Sterimol/B4: 6.0528	Sterimol/L: 14.7708

Surface and Volume Properties
Accessible surface: 544.914	Positive charged surface: 372.026	Negative charged surface: 172.887	Volume: 311.25
Hydrophobic surface: 408.018	Hydrophilic surface: 136.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01737279
IBS-ZINC00487939