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MMsINC code: MMs03459938

Type: Ionized
Formula: C₁₁H₁₄N₃O₆-

SMILES:

O1C(C(=O)N)C(O)C([O-])C1N1C=CC(=O)N(CC)C1=O

InChI:

InChI=1/C11H14N3O6/c1-2-13-5(15)3-4-14(11(13)19)10-7(17)6(16)8(20-10)9(12)18/h3-4,6-8,10,16H,2H2,1H3,(H2,12,18)/q-1/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8736 kcal/mol

Physical Properties
Molecular Weight: 284.248 g/mol	logS: -0.64549	SlogP: -1.8456	Reactive groups: 0

Topological Properties
Globularity: 0.103184	Sterimol/B1: 2.95754	Sterimol/B2: 3.50362	Sterimol/B3: 4.3354
Sterimol/B4: 5.06235	Sterimol/L: 13.2219

Surface and Volume Properties
Accessible surface: 469.432	Positive charged surface: 267.528	Negative charged surface: 201.904	Volume: 237.5
Hydrophobic surface: 202.522	Hydrophilic surface: 266.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs03459937
PUBCHEM-ZINC05956866