MMsINC Database Search


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MMsINC code: MMs02654595

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)Cc1nc(on1)-c1cc(ccc1)C

InChI:

InChI=1/C18H16FN3O2/c1-12-3-2-4-14(9-12)18-21-16(22-24-18)10-17(23)20-11-13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6501 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.92813	SlogP: 3.30939	Reactive groups: 0

Topological Properties
Globularity: 0.0239904	Sterimol/B1: 2.43662	Sterimol/B2: 3.04547	Sterimol/B3: 4.18084
Sterimol/B4: 5.55806	Sterimol/L: 20.3106

Surface and Volume Properties
Accessible surface: 606.403	Positive charged surface: 335.504	Negative charged surface: 270.899	Volume: 303.75
Hydrophobic surface: 503.949	Hydrophilic surface: 102.454

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.