MMsINC Database Search


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MMsINC code: MMs03784984

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂O

SMILES:

Clc1cc(cnc1NC(=O)Cc1ccccc1)C(F)(F)F

InChI:

InChI=1/C14H10ClF3N2O/c15-11-7-10(14(16,17)18)8-19-13(11)20-12(21)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5165 kcal/mol

Physical Properties
Molecular Weight: 314.694 g/mol	logS: -4.2603	SlogP: 4.24647	Reactive groups: 0

Topological Properties
Globularity: 0.0618904	Sterimol/B1: 2.83527	Sterimol/B2: 3.61716	Sterimol/B3: 3.6185
Sterimol/B4: 6.53956	Sterimol/L: 15.3366

Surface and Volume Properties
Accessible surface: 511.891	Positive charged surface: 224.254	Negative charged surface: 287.637	Volume: 254.875
Hydrophobic surface: 359.262	Hydrophilic surface: 152.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.