MMsINC Database Search


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MMsINC code: MMs02712003

Type: Neutral
Formula: C₁₂H₉ClFN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccncc2)ccc1F

InChI:

InChI=1/C12H9ClFN3O/c13-10-7-9(1-2-11(10)14)17-12(18)16-8-3-5-15-6-4-8/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6284 kcal/mol

Physical Properties
Molecular Weight: 265.675 g/mol	logS: -3.02318	SlogP: 3.5181	Reactive groups: 0

Topological Properties
Globularity: 0.0401844	Sterimol/B1: 2.43044	Sterimol/B2: 2.47553	Sterimol/B3: 3.80801
Sterimol/B4: 6.16808	Sterimol/L: 14.5901

Surface and Volume Properties
Accessible surface: 459.517	Positive charged surface: 254.807	Negative charged surface: 204.71	Volume: 223
Hydrophobic surface: 383.794	Hydrophilic surface: 75.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.