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MMsINC code: MMs03201306

Type: Ionized
Formula: C₉H₁₄N₃O₆-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C9H15N3O6/c10-5(9(17)18)1-2-6(13)11-3-7(14)12-4-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1601 kcal/mol

Physical Properties
Molecular Weight: 260.226 g/mol	logS: -0.19892	SlogP: -5.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0264796	Sterimol/B1: 2.89849	Sterimol/B2: 2.90134	Sterimol/B3: 2.97085
Sterimol/B4: 4.15922	Sterimol/L: 17.9498

Surface and Volume Properties
Accessible surface: 491.886	Positive charged surface: 298.164	Negative charged surface: 193.723	Volume: 221
Hydrophobic surface: 150.498	Hydrophilic surface: 341.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
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: 0

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Parent related molecule:

MMs03201305
PUBCHEM-ZINC05112889