MMsINC Database Search


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MMsINC code: MMs01660210

Type: Tautomer
Formula: C₁₇H₁₇ClFN₃O₃

SMILES:

Clc1cc(F)c(NC(=O)CN2CCN(CC2)C(=O)c2occc2)cc1

InChI:

InChI=1/C17H17ClFN3O3/c18-12-3-4-14(13(19)10-12)20-16(23)11-21-5-7-22(8-6-21)17(24)15-2-1-9-25-15/h1-4,9-10H,5-8,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.835 kcal/mol

Physical Properties
Molecular Weight: 365.792 g/mol	logS: -4.24902	SlogP: 2.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0538227	Sterimol/B1: 2.9513	Sterimol/B2: 3.16048	Sterimol/B3: 4.2982
Sterimol/B4: 7.48573	Sterimol/L: 17.8015

Surface and Volume Properties
Accessible surface: 605.737	Positive charged surface: 343.529	Negative charged surface: 262.207	Volume: 317.25
Hydrophobic surface: 533.332	Hydrophilic surface: 72.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01660209
ENAMINE-ZINC06251518