MMsINC Database Search


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

MMsINC code: MMs02430586

Type: Ionized
Formula: C₁₅H₁₁N₂O₃-

SMILES:

Oc1ccccc1\C=N/N=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O3/c18-14-4-2-1-3-13(14)10-17-16-9-11-5-7-12(8-6-11)15(19)20/h1-10,18H,(H,19,20)/p-1/b16-9+,17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0741 kcal/mol

Physical Properties
Molecular Weight: 267.264 g/mol	logS: -3.3608	SlogP: 1.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0259524	Sterimol/B1: 2.13825	Sterimol/B2: 2.74096	Sterimol/B3: 3.68821
Sterimol/B4: 6.13212	Sterimol/L: 15.8827

Surface and Volume Properties
Accessible surface: 501.287	Positive charged surface: 268.709	Negative charged surface: 232.578	Volume: 250.875
Hydrophobic surface: 315.568	Hydrophilic surface: 185.719

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:

MMs02430585
NCID-ZINC05030488