MMsINC Database Search


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MMsINC code: MMs02092494

Type: Neutral
Formula: C₁₃H₆ClF₃N₂O

SMILES:

Clc1ccc(Oc2cc(cnc2C#N)C(F)(F)F)cc1

InChI:

InChI=1/C13H6ClF3N2O/c14-9-1-3-10(4-2-9)20-12-5-8(13(15,16)17)7-19-11(12)6-18/h1-5,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3489 kcal/mol

Physical Properties
Molecular Weight: 298.651 g/mol	logS: -4.20414	SlogP: 4.72928	Reactive groups: 0

Topological Properties
Globularity: 0.126937	Sterimol/B1: 2.35654	Sterimol/B2: 4.54791	Sterimol/B3: 4.67674
Sterimol/B4: 6.14277	Sterimol/L: 12.9992

Surface and Volume Properties
Accessible surface: 474.089	Positive charged surface: 177.37	Negative charged surface: 296.719	Volume: 233
Hydrophobic surface: 269.741	Hydrophilic surface: 204.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.