MMsINC Database Search


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

MMsINC code: MMs00105947

Type: Ionized
Formula: C₁₀H₅ClNO₂-

SMILES:

Clc1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4354 kcal/mol

Physical Properties
Molecular Weight: 206.608 g/mol	logS: -3.24882	SlogP: 1.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0108671	Sterimol/B1: 2.42115	Sterimol/B2: 2.58866	Sterimol/B3: 3.66
Sterimol/B4: 6.20505	Sterimol/L: 10.1516

Surface and Volume Properties
Accessible surface: 366.209	Positive charged surface: 127.11	Negative charged surface: 234.099	Volume: 172.625
Hydrophobic surface: 256.309	Hydrophilic surface: 109.9

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:

MMs00105946
ASINEX-ZINC00275761