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MMsINC code: MMs01866598

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

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

InChI:

InChI=1/C14H15N3O4/c18-12(15-7-3-6-13(19)20)8-17-9-16-11-5-2-1-4-10(11)14(17)21/h1-2,4-5,9H,3,6-8H2,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6113 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.49429	SlogP: -0.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0474249	Sterimol/B1: 2.4167	Sterimol/B2: 3.01367	Sterimol/B3: 3.90617
Sterimol/B4: 5.82701	Sterimol/L: 18.0742

Surface and Volume Properties
Accessible surface: 527.535	Positive charged surface: 316.993	Negative charged surface: 210.542	Volume: 261.75
Hydrophobic surface: 311.146	Hydrophilic surface: 216.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01866597
IBS-ZINC02444450