MMsINC Database Search


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MMsINC code: MMs02820016

Type: Neutral
Formula: C₁₃H₉ClF₃N₃O

SMILES:

Clc1ccc(cc1NC(=O)Nc1ncccc1)C(F)(F)F

InChI:

InChI=1/C13H9ClF3N3O/c14-9-5-4-8(13(15,16)17)7-10(9)19-12(21)20-11-3-1-2-6-18-11/h1-7H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1773 kcal/mol

Physical Properties
Molecular Weight: 315.682 g/mol	logS: -4.09601	SlogP: 4.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0212607	Sterimol/B1: 2.71572	Sterimol/B2: 2.78003	Sterimol/B3: 4.57953
Sterimol/B4: 5.49511	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 497.449	Positive charged surface: 217.785	Negative charged surface: 279.663	Volume: 246.75
Hydrophobic surface: 325.728	Hydrophilic surface: 171.721

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.