MMsINC Database Search


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

MMsINC code: MMs00337924

Type: Ionized
Formula: C₁₉H₁₄N₃O₄-

SMILES:

O(CC(=O)[O-])c1c(cccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O4/c1-25-16-8-4-5-12(18(16)26-11-17(23)24)9-13(10-20)19-21-14-6-2-3-7-15(14)22-19/h2-9H,11H2,1H3,(H,21,22)(H,23,24)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9803 kcal/mol

Physical Properties
Molecular Weight: 348.338 g/mol	logS: -4.62769	SlogP: 1.76438	Reactive groups: 0

Topological Properties
Globularity: 0.029383	Sterimol/B1: 2.50748	Sterimol/B2: 4.63598	Sterimol/B3: 4.74897
Sterimol/B4: 6.02216	Sterimol/L: 16.925

Surface and Volume Properties
Accessible surface: 579.016	Positive charged surface: 333.309	Negative charged surface: 245.707	Volume: 318.25
Hydrophobic surface: 414.49	Hydrophilic surface: 164.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00337923
ASINEX-ZINC04453823