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MMsINC code: MMs00348923

Type: Tautomer
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C15H19N3O4/c1-10(20)12-13(11-3-2-4-17-9-11)18(15(22)14(12)21)7-5-16-6-8-19/h2-4,9,13,16,19-20H,5-8H2,1H3/b12-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8597 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -0.40832	SlogP: 0.0434	Reactive groups: 1

Topological Properties
Globularity: 0.0894893	Sterimol/B1: 2.81626	Sterimol/B2: 4.1044	Sterimol/B3: 4.83616
Sterimol/B4: 5.98576	Sterimol/L: 14.9821

Surface and Volume Properties
Accessible surface: 515.287	Positive charged surface: 350.304	Negative charged surface: 164.984	Volume: 284.5
Hydrophobic surface: 318.942	Hydrophilic surface: 196.345

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Parent related molecule:

MMs00348921
ASINEX-ZINC04535185