MMsINC Database Search


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

MMsINC code: MMs03482898

Type: Ionized
Formula: C₁₆H₁₀N₃O₄-

SMILES:

Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)c1ccccc1

InChI:

InChI=1/C16H11N3O4/c20-14(9-4-2-1-3-5-9)19-18-13-11-8-10(16(22)23)6-7-12(11)17-15(13)21/h1-8,17,21H,(H,22,23)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1907 kcal/mol

Physical Properties
Molecular Weight: 308.273 g/mol	logS: -4.07809	SlogP: 2.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0890642	Sterimol/B1: 3.14532	Sterimol/B2: 4.60855	Sterimol/B3: 5.39884
Sterimol/B4: 6.15961	Sterimol/L: 15.2435

Surface and Volume Properties
Accessible surface: 539.104	Positive charged surface: 236.241	Negative charged surface: 298.354	Volume: 267.5
Hydrophobic surface: 341.567	Hydrophilic surface: 197.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03482897
PUBCHEM-ZINC05998867