MMsINC Database Search


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MMsINC code: MMs01805980

Type: Ionized
Formula: C₁₃H₁₂N₃O₅-

SMILES:

O=C1N(CC(=O)NCCC(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C13H13N3O5/c17-10(14-6-5-11(18)19)7-16-12(20)8-3-1-2-4-9(8)15-13(16)21/h1-4H,5-7H2,(H,14,17)(H,15,21)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.02494 kcal/mol

Physical Properties
Molecular Weight: 290.255 g/mol	logS: -2.14269	SlogP: -1.0695	Reactive groups: 0

Topological Properties
Globularity: 0.0619756	Sterimol/B1: 2.68664	Sterimol/B2: 2.81951	Sterimol/B3: 4.13338
Sterimol/B4: 5.9091	Sterimol/L: 16.5408

Surface and Volume Properties
Accessible surface: 507.276	Positive charged surface: 281.236	Negative charged surface: 226.04	Volume: 249.375
Hydrophobic surface: 260.668	Hydrophilic surface: 246.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01805979
IBS-ZINC02217306