MMsINC Database Search


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MMsINC code: MMs02146198

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂

SMILES:

Clc1ccc(Nc2cc(nc3c2cccc3)C(F)(F)F)cc1

InChI:

InChI=1/C16H10ClF3N2/c17-10-5-7-11(8-6-10)21-14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)14/h1-9H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.847 kcal/mol

Physical Properties
Molecular Weight: 322.717 g/mol	logS: -5.5375	SlogP: 5.9621	Reactive groups: 0

Topological Properties
Globularity: 0.0471715	Sterimol/B1: 2.50189	Sterimol/B2: 2.84835	Sterimol/B3: 3.49045
Sterimol/B4: 7.94115	Sterimol/L: 15.3606

Surface and Volume Properties
Accessible surface: 514.155	Positive charged surface: 189.445	Negative charged surface: 318.222	Volume: 264.125
Hydrophobic surface: 384.397	Hydrophilic surface: 129.758

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.