MMsINC Database Search


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

MMsINC code: MMs02184004

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C([O-])c1cc2c([n+]([O-])c1)cccc2

InChI:

InChI=1/C10H7NO3/c12-10(13)8-5-7-3-1-2-4-9(7)11(14)6-8/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9973 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.53656	SlogP: -0.1633	Reactive groups: 0

Topological Properties
Globularity: 1.50651e-08	Sterimol/B1: 2.09705	Sterimol/B2: 2.09776	Sterimol/B3: 3.01799
Sterimol/B4: 5.81932	Sterimol/L: 11.7062

Surface and Volume Properties
Accessible surface: 356.101	Positive charged surface: 135.882	Negative charged surface: 214.683	Volume: 165.75
Hydrophobic surface: 232.058	Hydrophilic surface: 124.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02184003
MDPI-ZINC03852622