MMsINC Database Search


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MMsINC code: MMs00107642

Type: Tautomer
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1c2c(nc1/C(=C/Nc1ccc(cc1)C(=O)N(C)C)/C=O)cccc2

InChI:

InChI=1/C19H17N3O3/c1-22(2)19(24)13-7-9-15(10-8-13)20-11-14(12-23)18-21-16-5-3-4-6-17(16)25-18/h3-12,20H,1-2H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.41 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.76592	SlogP: 3.1815	Reactive groups: 1

Topological Properties
Globularity: 0.0100157	Sterimol/B1: 2.78055	Sterimol/B2: 3.19972	Sterimol/B3: 3.30857
Sterimol/B4: 6.6072	Sterimol/L: 19.9244

Surface and Volume Properties
Accessible surface: 598.639	Positive charged surface: 381.844	Negative charged surface: 216.795	Volume: 317
Hydrophobic surface: 460.014	Hydrophilic surface: 138.625

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

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Parent related molecule:

MMs00107641
ASINEX-ZINC00282358