MMsINC Database Search


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MMsINC code: MMs01793454

Type: Ionized
Formula: C₁₅H₁₄N₃O₅-

SMILES:

O=C1N(CC(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C15H15N3O5/c19-12(17-7-3-6-11(17)14(21)22)8-18-13(20)9-4-1-2-5-10(9)16-15(18)23/h1-2,4-5,11H,3,6-8H2,(H,16,23)(H,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7096 kcal/mol

Physical Properties
Molecular Weight: 316.293 g/mol	logS: -2.70716	SlogP: -0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0891566	Sterimol/B1: 2.76332	Sterimol/B2: 4.00717	Sterimol/B3: 4.11537
Sterimol/B4: 5.6743	Sterimol/L: 15.2776

Surface and Volume Properties
Accessible surface: 521.726	Positive charged surface: 293.987	Negative charged surface: 227.74	Volume: 274.75
Hydrophobic surface: 319.216	Hydrophilic surface: 202.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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: 1

search links for this molecule:

Parent related molecule:

MMs01793453
IBS-ZINC02133330