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MMsINC code: MMs03270366

Type: Ionized
Formula: C₁₅H₁₈N₃O₄-

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ncc(cc1C(=O)[O-])COC

InChI:

InChI=1/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8384 kcal/mol

Physical Properties
Molecular Weight: 304.326 g/mol	logS: -2.46072	SlogP: 0.149	Reactive groups: 0

Topological Properties
Globularity: 0.0672353	Sterimol/B1: 3.23925	Sterimol/B2: 3.29945	Sterimol/B3: 4.77086
Sterimol/B4: 6.23983	Sterimol/L: 16.2332

Surface and Volume Properties
Accessible surface: 532.017	Positive charged surface: 354.531	Negative charged surface: 177.486	Volume: 284.25
Hydrophobic surface: 330.307	Hydrophilic surface: 201.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs03270365
PUBCHEM-ZINC05442728