MMsINC Database Search


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MMsINC code: MMs00348950

Type: Tautomer
Formula: C₁₅H₁₉N₃O₄

SMILES:

OC1=C(C(=O)C)C(N(CCNCCO)C1=O)c1ncccc1

InChI:

InChI=1/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,13,16,19,21H,6-9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6829 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -0.56124	SlogP: 0.0434	Reactive groups: 1

Topological Properties
Globularity: 0.10741	Sterimol/B1: 2.89534	Sterimol/B2: 2.96674	Sterimol/B3: 4.7078
Sterimol/B4: 8.26909	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 560.862	Positive charged surface: 405.412	Negative charged surface: 155.45	Volume: 289.25
Hydrophobic surface: 389.367	Hydrophilic surface: 171.495

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:

MMs00348949
ASINEX-ZINC04535192