MMsINC Database Search


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MMsINC code: MMs02113369

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃

SMILES:

Clc1cc(ccc1)-c1cnn(c1N)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11ClF3N3/c17-12-5-1-3-10(7-12)14-9-22-23(15(14)21)13-6-2-4-11(8-13)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)=108.129 kcal/mol

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

Topological Properties
Globularity: 0.0608584	Sterimol/B1: 2.41376	Sterimol/B2: 3.82993	Sterimol/B3: 4.7355
Sterimol/B4: 5.26623	Sterimol/L: 16.3199

Surface and Volume Properties
Accessible surface: 535.787	Positive charged surface: 206.489	Negative charged surface: 329.298	Volume: 279.375
Hydrophobic surface: 381.758	Hydrophilic surface: 154.029

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.