MMsINC Database Search


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MMsINC code: MMs00063231

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C1c2c(NC=C1C(=O)[O-])cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9293 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.17354	SlogP: -0.0714	Reactive groups: 1

Topological Properties
Globularity: 0.0150697	Sterimol/B1: 2.67139	Sterimol/B2: 2.82496	Sterimol/B3: 3.08885
Sterimol/B4: 4.94507	Sterimol/L: 11.5796

Surface and Volume Properties
Accessible surface: 355.957	Positive charged surface: 161.81	Negative charged surface: 194.147	Volume: 164.625
Hydrophobic surface: 200.689	Hydrophilic surface: 155.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00063230
ASINEX-ZINC00043491