MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00485218

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2095 kcal/mol

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

Topological Properties
Globularity: 0.216065	Sterimol/B1: 3.66122	Sterimol/B2: 3.8903	Sterimol/B3: 4.04261
Sterimol/B4: 6.67558	Sterimol/L: 11.5785

Surface and Volume Properties
Accessible surface: 474.179	Positive charged surface: 328.288	Negative charged surface: 145.89	Volume: 257
Hydrophobic surface: 292.428	Hydrophilic surface: 181.751

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

search links for this molecule:

Parent related molecule:

MMs00485217
BACHEM-ZINC04899699