MMsINC Database Search


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MMsINC code: MMs00483609

Type: Ionized
Formula: C₁₂H₁₈N₃O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1n(cnc1)C)C(=O)[O-]

InChI:

InChI=1/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3315 kcal/mol

Physical Properties
Molecular Weight: 268.293 g/mol	logS: -1.55837	SlogP: -0.03503	Reactive groups: 0

Topological Properties
Globularity: 0.19486	Sterimol/B1: 2.13637	Sterimol/B2: 5.18639	Sterimol/B3: 5.63761
Sterimol/B4: 5.89659	Sterimol/L: 11.8999

Surface and Volume Properties
Accessible surface: 479.018	Positive charged surface: 337.662	Negative charged surface: 141.356	Volume: 257
Hydrophobic surface: 299.978	Hydrophilic surface: 179.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00483608
BACHEM-ZINC02555019