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MMsINC code: MMs01792571

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H15N3O4/c22-15(23)10-19-17(24)16(12-6-2-1-3-7-12)21-11-20-14-9-5-4-8-13(14)18(21)25/h1-9,11,16H,10H2,(H,19,24)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1622 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -4.1785	SlogP: 0.5051	Reactive groups: 0

Topological Properties
Globularity: 0.131364	Sterimol/B1: 2.45724	Sterimol/B2: 3.32685	Sterimol/B3: 3.89859
Sterimol/B4: 9.51582	Sterimol/L: 15.4462

Surface and Volume Properties
Accessible surface: 568.311	Positive charged surface: 293.07	Negative charged surface: 275.241	Volume: 307.125
Hydrophobic surface: 386.509	Hydrophilic surface: 181.802

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:

MMs01792570
IBS-ZINC02130136