MMsINC Database Search


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MMsINC code: MMs00105946

Type: Neutral
Formula: C₁₀H₆ClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1956 kcal/mol

Physical Properties
Molecular Weight: 207.616 g/mol	logS: -2.98837	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.000312214	Sterimol/B1: 2.10413	Sterimol/B2: 2.119	Sterimol/B3: 2.7457
Sterimol/B4: 7.31922	Sterimol/L: 10.7118

Surface and Volume Properties
Accessible surface: 369.22	Positive charged surface: 157.249	Negative charged surface: 206.435	Volume: 174
Hydrophobic surface: 254.228	Hydrophilic surface: 114.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00105947
ASINEX-ZINC00275761