MMsINC Database Search


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MMsINC code: MMs00348949

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O=C1C(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/h2-5,12-13,16,19H,6-9H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9952 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -0.45958	SlogP: -0.5834	Reactive groups: 0

Topological Properties
Globularity: 0.134268	Sterimol/B1: 2.45973	Sterimol/B2: 2.49059	Sterimol/B3: 5.59567
Sterimol/B4: 8.92957	Sterimol/L: 14.5476

Surface and Volume Properties
Accessible surface: 560.56	Positive charged surface: 379.033	Negative charged surface: 181.527	Volume: 287.75
Hydrophobic surface: 379.898	Hydrophilic surface: 180.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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