MMsINC Database Search


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MMsINC code: MMs00485217

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3434 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -1.29792	SlogP: 1.29967	Reactive groups: 0

Topological Properties
Globularity: 0.16813	Sterimol/B1: 2.51175	Sterimol/B2: 4.30224	Sterimol/B3: 5.09668
Sterimol/B4: 6.85828	Sterimol/L: 11.9226

Surface and Volume Properties
Accessible surface: 502.364	Positive charged surface: 367.508	Negative charged surface: 134.856	Volume: 256.25
Hydrophobic surface: 316.384	Hydrophilic surface: 185.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs00485218
BACHEM-ZINC04899699