MMsINC Database Search


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MMsINC code: MMs01432660

Type: Neutral
Formula: C₁₇H₁₁ClF₃N₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1C(F)(F)F

InChI:

InChI=1/C17H11ClF3N3O2/c18-14-6-5-12(9-13(14)17(19,20)21)24-16(26)10-1-3-11(4-2-10)23-15(25)7-8-22/h1-6,9H,7H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6661 kcal/mol

Physical Properties
Molecular Weight: 381.741 g/mol	logS: -5.60709	SlogP: 4.77478	Reactive groups: 0

Topological Properties
Globularity: 0.0146659	Sterimol/B1: 2.14863	Sterimol/B2: 3.32732	Sterimol/B3: 3.35142
Sterimol/B4: 5.15483	Sterimol/L: 19.8725

Surface and Volume Properties
Accessible surface: 594.044	Positive charged surface: 251.529	Negative charged surface: 342.514	Volume: 309.625
Hydrophobic surface: 337.581	Hydrophilic surface: 256.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.