MMsINC Database Search


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MMsINC code: MMs01115122

Type: Neutral
Formula: C₁₄H₉ClF₃N₃O₃

SMILES:

Clc1ccc(NC(=O)C(=O)N\N=C\c2occc2)cc1C(F)(F)F

InChI:

InChI=1/C14H9ClF3N3O3/c15-11-4-3-8(6-10(11)14(16,17)18)20-12(22)13(23)21-19-7-9-2-1-5-24-9/h1-7H,(H,20,22)(H,21,23)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5808 kcal/mol

Physical Properties
Molecular Weight: 359.691 g/mol	logS: -5.30909	SlogP: 3.3521	Reactive groups: 0

Topological Properties
Globularity: 0.0115363	Sterimol/B1: 2.84496	Sterimol/B2: 3.09816	Sterimol/B3: 3.94413
Sterimol/B4: 4.53409	Sterimol/L: 19.4351

Surface and Volume Properties
Accessible surface: 562.715	Positive charged surface: 225.059	Negative charged surface: 337.657	Volume: 279
Hydrophobic surface: 322.755	Hydrophilic surface: 239.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.