MMsINC Database Search


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MMsINC code: MMs03076712

Type: Neutral
Formula: C₁₈H₈ClF₃N₂O₂

SMILES:

Clc1cc2c(NC(OC2(C#Cc2ccccc2C#N)C(F)(F)F)=O)cc1

InChI:

InChI=1/C18H8ClF3N2O2/c19-13-5-6-15-14(9-13)17(18(20,21)22,26-16(25)24-15)8-7-11-3-1-2-4-12(11)10-23/h1-6,9H,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9377 kcal/mol

Physical Properties
Molecular Weight: 376.721 g/mol	logS: -6.65054	SlogP: 5.31449	Reactive groups: 0

Topological Properties
Globularity: 0.0661175	Sterimol/B1: 2.81054	Sterimol/B2: 4.30512	Sterimol/B3: 4.47361
Sterimol/B4: 7.10883	Sterimol/L: 14.5302

Surface and Volume Properties
Accessible surface: 556.606	Positive charged surface: 198.111	Negative charged surface: 358.496	Volume: 301.375
Hydrophobic surface: 327.084	Hydrophilic surface: 229.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.