MMsINC Database Search


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MMsINC code: MMs02714294

Type: Neutral
Formula: C₁₂H₈ClF₂N₃O

SMILES:

Clc1ccc(nc1)NC(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C12H8ClF2N3O/c13-7-1-4-11(16-6-7)18-12(19)17-10-3-2-8(14)5-9(10)15/h1-6H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1734 kcal/mol

Physical Properties
Molecular Weight: 283.665 g/mol	logS: -3.62942	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0116774	Sterimol/B1: 2.16775	Sterimol/B2: 2.55937	Sterimol/B3: 2.91494
Sterimol/B4: 5.4662	Sterimol/L: 15.6764

Surface and Volume Properties
Accessible surface: 465.373	Positive charged surface: 223.669	Negative charged surface: 241.704	Volume: 226.625
Hydrophobic surface: 393.277	Hydrophilic surface: 72.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.