MMsINC Database Search


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MMsINC code: MMs02992190

Type: Neutral
Formula: C₁₄H₁₁ClF₃N₃O

SMILES:

Clc1ccc(cc1NC(=O)NCc1cccnc1)C(F)(F)F

InChI:

InChI=1/C14H11ClF3N3O/c15-11-4-3-10(14(16,17)18)6-12(11)21-13(22)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6854 kcal/mol

Physical Properties
Molecular Weight: 329.709 g/mol	logS: -3.72879	SlogP: 4.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0383709	Sterimol/B1: 2.78781	Sterimol/B2: 3.86239	Sterimol/B3: 4.88642
Sterimol/B4: 5.07891	Sterimol/L: 16.2189

Surface and Volume Properties
Accessible surface: 530.907	Positive charged surface: 254.4	Negative charged surface: 276.508	Volume: 265.875
Hydrophobic surface: 351.802	Hydrophilic surface: 179.105

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.