MMsINC Database Search


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MMsINC code: MMs01298159

Type: Tautomer
Formula: C₉H₅Cl₂F₃N₂O

SMILES:

Clc1ccc(nc1)N\C=C(\Cl)/C(=O)C(F)(F)F

InChI:

InChI=1/C9H5Cl2F3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0307 kcal/mol

Physical Properties
Molecular Weight: 285.052 g/mol	logS: -3.48649	SlogP: 3.8873	Reactive groups: 1

Topological Properties
Globularity: 0.0132556	Sterimol/B1: 2.50074	Sterimol/B2: 2.69211	Sterimol/B3: 3.34657
Sterimol/B4: 4.81126	Sterimol/L: 14.1482

Surface and Volume Properties
Accessible surface: 428.412	Positive charged surface: 122.599	Negative charged surface: 305.813	Volume: 201.75
Hydrophobic surface: 267.679	Hydrophilic surface: 160.733

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

search links for this molecule:

Parent related molecule:

MMs01298158
ENAMINE-ZINC03182546