MMsINC Database Search


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MMsINC code: MMs02890784

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃

SMILES:

Clc1cc(-n2ncc(-c3cc(ccc3)C(F)(F)F)c2N)ccc1

InChI:

InChI=1/C16H11ClF3N3/c17-12-5-2-6-13(8-12)23-15(21)14(9-22-23)10-3-1-4-11(7-10)16(18,19)20/h1-9H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.225 kcal/mol

Physical Properties
Molecular Weight: 337.732 g/mol	logS: -5.78815	SlogP: 5.1052	Reactive groups: 0

Topological Properties
Globularity: 0.068403	Sterimol/B1: 2.12515	Sterimol/B2: 2.73781	Sterimol/B3: 5.42555
Sterimol/B4: 5.7774	Sterimol/L: 15.9572

Surface and Volume Properties
Accessible surface: 533.407	Positive charged surface: 206.023	Negative charged surface: 327.383	Volume: 279.625
Hydrophobic surface: 381.427	Hydrophilic surface: 151.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.