MMsINC Database Search


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MMsINC code: MMs00796755

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)N(Cc1onc(n1)-c1ccccc1)C(C)C

InChI:

InChI=1/C19H18FN3O2/c1-13(2)23(19(24)15-10-6-7-11-16(15)20)12-17-21-18(22-25-17)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=264.854 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -5.94117	SlogP: 4.1929	Reactive groups: 0

Topological Properties
Globularity: 0.138006	Sterimol/B1: 3.4792	Sterimol/B2: 3.71898	Sterimol/B3: 4.36644
Sterimol/B4: 7.16225	Sterimol/L: 14.6234

Surface and Volume Properties
Accessible surface: 566.361	Positive charged surface: 306.338	Negative charged surface: 260.023	Volume: 313.125
Hydrophobic surface: 459.503	Hydrophilic surface: 106.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.