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MMsINC code: MMs00485366

Type: Ionized
Formula: C₁₀H₁₄N₃O₅-

SMILES:

O=C1NC(CC1)C(=O)NC(CCC(=O)N)C(=O)[O-]

InChI:

InChI=1/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2234 kcal/mol

Physical Properties
Molecular Weight: 256.238 g/mol	logS: -0.78675	SlogP: -3.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0653236	Sterimol/B1: 3.09585	Sterimol/B2: 3.27477	Sterimol/B3: 4.8404
Sterimol/B4: 4.8815	Sterimol/L: 13.0935

Surface and Volume Properties
Accessible surface: 470.391	Positive charged surface: 284.533	Negative charged surface: 185.858	Volume: 221.25
Hydrophobic surface: 166.582	Hydrophilic surface: 303.809

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00485365
BACHEM-ZINC04899811