MMsINC Database Search


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MMsINC code: MMs03428035

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₃

SMILES:

Clc1ccc(nc1)NC(=O)NCCc1c(OC)c(ccc1F)C(=O)C

InChI:

InChI=1/C17H17ClFN3O3/c1-10(23)12-4-5-14(19)13(16(12)25-2)7-8-20-17(24)22-15-6-3-11(18)9-21-15/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2728 kcal/mol

Physical Properties
Molecular Weight: 365.792 g/mol	logS: -3.7026	SlogP: 3.44947	Reactive groups: 0

Topological Properties
Globularity: 0.0766734	Sterimol/B1: 2.19185	Sterimol/B2: 3.49652	Sterimol/B3: 5.45144
Sterimol/B4: 6.02033	Sterimol/L: 19.322

Surface and Volume Properties
Accessible surface: 613.73	Positive charged surface: 368.177	Negative charged surface: 245.553	Volume: 321.625
Hydrophobic surface: 499.462	Hydrophilic surface: 114.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.