MMsINC Database Search


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MMsINC code: MMs00482201

Type: Ionized
Formula: C₁₃H₁₄N₃O₅-

SMILES:

O=C(NCC(=O)NCC(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H15N3O5/c17-10(15-8-12(19)20)6-14-11(18)7-16-13(21)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,18)(H,15,17)(H,16,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0533 kcal/mol

Physical Properties
Molecular Weight: 292.271 g/mol	logS: -2.13244	SlogP: -2.6013	Reactive groups: 0

Topological Properties
Globularity: 0.00935014	Sterimol/B1: 2.5156	Sterimol/B2: 2.75308	Sterimol/B3: 3.2385
Sterimol/B4: 5.04097	Sterimol/L: 19.9998

Surface and Volume Properties
Accessible surface: 548.862	Positive charged surface: 312.364	Negative charged surface: 236.499	Volume: 264
Hydrophobic surface: 301.095	Hydrophilic surface: 247.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482200
BACHEM-ZINC01569735