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MMsINC code: MMs03778827

Type: Ionized
Formula: C₁₂H₁₃N₃O₆-2

SMILES:

Oc1c(\C=N\N(CC(=O)[O-])CC(=O)[O-])c(cnc1C)CO

InChI:

InChI=1/C12H15N3O6/c1-7-12(21)9(8(6-16)2-13-7)3-14-15(4-10(17)18)5-11(19)20/h2-3,16,21H,4-6H2,1H3,(H,17,18)(H,19,20)/p-2/b14-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5741 kcal/mol

Physical Properties
Molecular Weight: 295.251 g/mol	logS: -0.23553	SlogP: -3.00998	Reactive groups: 0

Topological Properties
Globularity: 0.0767983	Sterimol/B1: 2.1438	Sterimol/B2: 3.76493	Sterimol/B3: 4.06298
Sterimol/B4: 8.48637	Sterimol/L: 12.9583

Surface and Volume Properties
Accessible surface: 493.449	Positive charged surface: 293.228	Negative charged surface: 200.22	Volume: 250.75
Hydrophobic surface: 242.881	Hydrophilic surface: 250.568

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

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:

MMs03778826
PUBCHEM-ZINC06520353