MMsINC Database Search


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MMsINC code: MMs01961319

Type: Neutral
Formula: C₁₇H₁₃ClFN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCNC(=O)c1ccccc1F

InChI:

InChI=1/C17H13ClFN3O2/c18-13-7-3-1-5-11(13)16-21-15(24-22-16)9-10-20-17(23)12-6-2-4-8-14(12)19/h1-8H,9-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1003 kcal/mol

Physical Properties
Molecular Weight: 345.761 g/mol	logS: -6.1885	SlogP: 3.50157	Reactive groups: 0

Topological Properties
Globularity: 0.0411033	Sterimol/B1: 2.3419	Sterimol/B2: 2.54981	Sterimol/B3: 4.72729
Sterimol/B4: 5.63249	Sterimol/L: 19.5029

Surface and Volume Properties
Accessible surface: 579.296	Positive charged surface: 291.987	Negative charged surface: 287.309	Volume: 299.75
Hydrophobic surface: 500.863	Hydrophilic surface: 78.433

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.