MMsINC Database Search


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MMsINC code: MMs00941726

Type: Tautomer
Formula: C₁₇H₁₅ClFN₃

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(F)ccc1

InChI:

InChI=1/C17H15ClFN3/c1-22-16(13-5-7-14(18)8-6-13)11-21-17(22)20-10-12-3-2-4-15(19)9-12/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5417 kcal/mol

Physical Properties
Molecular Weight: 315.779 g/mol	logS: -5.47366	SlogP: 5.1173	Reactive groups: 0

Topological Properties
Globularity: 0.0442609	Sterimol/B1: 2.43605	Sterimol/B2: 3.68654	Sterimol/B3: 3.95041
Sterimol/B4: 5.86339	Sterimol/L: 18.5775

Surface and Volume Properties
Accessible surface: 553.19	Positive charged surface: 304.07	Negative charged surface: 249.12	Volume: 292.375
Hydrophobic surface: 513.345	Hydrophilic surface: 39.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00941725
CHEMDIV-ZINC04678442