MMsINC Database Search


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MMsINC code: MMs01763875

Type: Neutral
Formula: C₁₇H₉Cl₂F₃N₂O

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccc(Cl)cc2)nc(c1)C(F)(F)F

InChI:

InChI=1/C17H9Cl2F3N2O/c18-11-3-1-10(2-4-11)14-9-15(17(20,21)22)24-16(23-14)25-13-7-5-12(19)6-8-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4827 kcal/mol

Physical Properties
Molecular Weight: 385.172 g/mol	logS: -7.74542	SlogP: 6.573	Reactive groups: 0

Topological Properties
Globularity: 0.0468651	Sterimol/B1: 2.83271	Sterimol/B2: 3.4768	Sterimol/B3: 3.63953
Sterimol/B4: 6.93214	Sterimol/L: 18.706

Surface and Volume Properties
Accessible surface: 579.532	Positive charged surface: 190.752	Negative charged surface: 383.245	Volume: 303.875
Hydrophobic surface: 454.069	Hydrophilic surface: 125.463

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.