MMsINC Database Search


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

MMsINC code: MMs03148498

Type: Ionized
Formula: C₁₆H₁₃N₂O₄-

SMILES:

O(CC(=O)N)c1ccc(cc1)\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14N2O4/c17-15(19)10-22-14-7-1-11(2-8-14)9-18-13-5-3-12(4-6-13)16(20)21/h1-9H,10H2,(H2,17,19)(H,20,21)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8107 kcal/mol

Physical Properties
Molecular Weight: 297.29 g/mol	logS: -3.86841	SlogP: 0.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0347548	Sterimol/B1: 2.44231	Sterimol/B2: 3.62943	Sterimol/B3: 3.64758
Sterimol/B4: 4.89761	Sterimol/L: 19.2817

Surface and Volume Properties
Accessible surface: 554.993	Positive charged surface: 301.293	Negative charged surface: 253.7	Volume: 275.375
Hydrophobic surface: 335.461	Hydrophilic surface: 219.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03148497
PUBCHEM-ZINC04657805