MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00580743

Type: Ionized
Formula: C₁₉H₁₆N₃O₃-

SMILES:

O=C/1N(N=C(C)\C\1=C/Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O3/c1-12-6-8-16(9-7-12)22-18(23)17(13(2)21-22)11-20-15-5-3-4-14(10-15)19(24)25/h3-11,20H,1-2H3,(H,24,25)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3354 kcal/mol

Physical Properties
Molecular Weight: 334.355 g/mol	logS: -4.75195	SlogP: 2.07702	Reactive groups: 0

Topological Properties
Globularity: 0.00364111	Sterimol/B1: 2.39601	Sterimol/B2: 2.52113	Sterimol/B3: 4.1054
Sterimol/B4: 7.76346	Sterimol/L: 18.5723

Surface and Volume Properties
Accessible surface: 601.336	Positive charged surface: 308.838	Negative charged surface: 292.498	Volume: 317.25
Hydrophobic surface: 458.261	Hydrophilic surface: 143.075

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:

MMs00580742
CHEMBLOCK-ZINC04982660