MMsINC Database Search


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

MMsINC code: MMs02679523

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

OC(=O)\C=C\C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H15N3O4/c21-15(7-8-16(22)23)20-14-5-3-13(4-6-14)17(24)19-11-12-2-1-9-18-10-12/h1-10H,11H2,(H,19,24)(H,20,21)(H,22,23)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7688 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -2.74452	SlogP: 1.8573	Reactive groups: 0

Topological Properties
Globularity: 0.026446	Sterimol/B1: 2.46797	Sterimol/B2: 2.66106	Sterimol/B3: 4.75879
Sterimol/B4: 5.82379	Sterimol/L: 20.7528

Surface and Volume Properties
Accessible surface: 590.464	Positive charged surface: 351.521	Negative charged surface: 238.943	Volume: 298.875
Hydrophobic surface: 378.869	Hydrophilic surface: 211.595

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02679524
PUBCHEM-ZINC00416623