MMsINC Database Search


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MMsINC code: MMs01133709

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCOC)-c2ccccc2F)ccc1

InChI:

InChI=1/C19H17ClFN3O2/c1-26-10-9-22-19(25)18-12-17(15-7-2-3-8-16(15)21)23-24(18)14-6-4-5-13(20)11-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4159 kcal/mol

Physical Properties
Molecular Weight: 373.815 g/mol	logS: -5.40493	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.0395655	Sterimol/B1: 2.43475	Sterimol/B2: 3.41543	Sterimol/B3: 4.40563
Sterimol/B4: 11.2031	Sterimol/L: 15.4834

Surface and Volume Properties
Accessible surface: 639.995	Positive charged surface: 367.466	Negative charged surface: 272.529	Volume: 335.625
Hydrophobic surface: 585.822	Hydrophilic surface: 54.173

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

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Ions/Tautomers related molecules: no related molecules available.