MMsINC Database Search


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MMsINC code: MMs00523260

Type: Neutral
Formula: C₁₁H₉F₂N₃O

SMILES:

Fc1ccc(F)cc1NC(=O)c1n(ncc1)C

InChI:

InChI=1/C11H9F2N3O/c1-16-10(4-5-14-16)11(17)15-9-6-7(12)2-3-8(9)13/h2-6H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4805 kcal/mol

Physical Properties
Molecular Weight: 237.209 g/mol	logS: -2.4278	SlogP: 2.3098	Reactive groups: 0

Topological Properties
Globularity: 0.0156103	Sterimol/B1: 2.14603	Sterimol/B2: 2.20849	Sterimol/B3: 2.72379
Sterimol/B4: 6.00559	Sterimol/L: 12.9982

Surface and Volume Properties
Accessible surface: 422.374	Positive charged surface: 250.348	Negative charged surface: 172.025	Volume: 199.25
Hydrophobic surface: 367.008	Hydrophilic surface: 55.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.