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MMsINC code: MMs01935269

Type: Ionized
Formula: C₁₈H₁₂N₃O₃-

SMILES:

o1c2c(nc(nc2NCC(=O)[O-])-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H13N3O3/c22-14(23)10-19-18-16-15(12-8-4-5-9-13(12)24-16)20-17(21-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,23)(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6623 kcal/mol

Physical Properties
Molecular Weight: 318.312 g/mol	logS: -6.59822	SlogP: 2.2048	Reactive groups: 0

Topological Properties
Globularity: 0.00393261	Sterimol/B1: 2.37902	Sterimol/B2: 2.38015	Sterimol/B3: 3.38295
Sterimol/B4: 10.1767	Sterimol/L: 15.3397

Surface and Volume Properties
Accessible surface: 551.936	Positive charged surface: 287.264	Negative charged surface: 254.374	Volume: 292.375
Hydrophobic surface: 404.922	Hydrophilic surface: 147.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01935268
IBS-ZINC05254067