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MMsINC code: MMs01955054

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C(N)CC(Nc1c2c(nc3c1cccc3)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H15N3O3/c18-15(21)9-14(17(22)23)20-16-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16/h1-8,14H,9H2,(H2,18,21)(H,19,20)(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4775 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -4.03333	SlogP: 0.7938	Reactive groups: 0

Topological Properties
Globularity: 0.101866	Sterimol/B1: 2.56459	Sterimol/B2: 2.83832	Sterimol/B3: 5.21962
Sterimol/B4: 9.47119	Sterimol/L: 13.1394

Surface and Volume Properties
Accessible surface: 512.649	Positive charged surface: 267.037	Negative charged surface: 237.841	Volume: 285.875
Hydrophobic surface: 309.202	Hydrophilic surface: 203.447

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

MMs01955053
IBS-ZINC05529512