MMsINC Database Search


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MMsINC code: MMs00476629

Type: Neutral
Formula: C₁₄H₁₇ClF₃N₃O₂

SMILES:

Clc1ccc(NC(=O)C(NC(=O)N)C(CC)C)cc1C(F)(F)F

InChI:

InChI=1/C14H17ClF3N3O2/c1-3-7(2)11(21-13(19)23)12(22)20-8-4-5-10(15)9(6-8)14(16,17)18/h4-7,11H,3H2,1-2H3,(H,20,22)(H3,19,21,23)/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8902 kcal/mol

Physical Properties
Molecular Weight: 351.756 g/mol	logS: -4.74356	SlogP: 3.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0929035	Sterimol/B1: 2.46898	Sterimol/B2: 2.95555	Sterimol/B3: 5.25854
Sterimol/B4: 5.96698	Sterimol/L: 15.1739

Surface and Volume Properties
Accessible surface: 529.765	Positive charged surface: 257.812	Negative charged surface: 271.953	Volume: 287.125
Hydrophobic surface: 268.278	Hydrophilic surface: 261.487

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.