MMsINC Database Search


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MMsINC code: MMs02171002

Type: Neutral
Formula: C₁₈H₁₇ClF₃N₃O

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)c2ncc(cc2)C(F)(F)F)ccc1

InChI:

InChI=1/C18H17ClF3N3O/c19-14-2-1-3-15(10-14)24-17(26)12-6-8-25(9-7-12)16-5-4-13(11-23-16)18(20,21)22/h1-5,10-12H,6-9H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5249 kcal/mol

Physical Properties
Molecular Weight: 383.801 g/mol	logS: -4.46154	SlogP: 4.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0435535	Sterimol/B1: 2.41608	Sterimol/B2: 3.5749	Sterimol/B3: 3.85407
Sterimol/B4: 5.0886	Sterimol/L: 19.7144

Surface and Volume Properties
Accessible surface: 606.249	Positive charged surface: 309.723	Negative charged surface: 296.526	Volume: 323.25
Hydrophobic surface: 448.668	Hydrophilic surface: 157.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.