MMsINC Database Search


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MMsINC code: MMs00047076

Type: Neutral
Formula: C₁₅H₈ClF₃N₂O₂

SMILES:

Clc1nccc(C(F)(F)F)c1C(Oc1ccc(cc1)CC#N)=O

InChI:

InChI=1/C15H8ClF3N2O2/c16-13-12(11(6-8-21-13)15(17,18)19)14(22)23-10-3-1-9(2-4-10)5-7-20/h1-4,6,8H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6642 kcal/mol

Physical Properties
Molecular Weight: 340.688 g/mol	logS: -4.7553	SlogP: 4.35055	Reactive groups: 0

Topological Properties
Globularity: 0.0319891	Sterimol/B1: 2.95181	Sterimol/B2: 3.92579	Sterimol/B3: 4.09268
Sterimol/B4: 5.487	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 512.753	Positive charged surface: 213.819	Negative charged surface: 298.934	Volume: 270.375
Hydrophobic surface: 303.893	Hydrophilic surface: 208.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.