MMsINC Database Search


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MMsINC code: MMs02999463

Type: Neutral
Formula: C₁₉H₁₀ClF₃N₂O

SMILES:

Clc1ccccc1Oc1ncc(cc1C#N)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H10ClF3N2O/c20-16-6-1-2-7-17(16)26-18-13(10-24)8-14(11-25-18)12-4-3-5-15(9-12)19(21,22)23/h1-9,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.66 kcal/mol

Physical Properties
Molecular Weight: 374.749 g/mol	logS: -6.78886	SlogP: 6.39628	Reactive groups: 0

Topological Properties
Globularity: 0.0526124	Sterimol/B1: 2.52207	Sterimol/B2: 3.49564	Sterimol/B3: 5.81032
Sterimol/B4: 7.94428	Sterimol/L: 15.3681

Surface and Volume Properties
Accessible surface: 577.384	Positive charged surface: 218.008	Negative charged surface: 349.066	Volume: 313
Hydrophobic surface: 396.37	Hydrophilic surface: 181.014

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.