MMsINC Database Search


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MMsINC code: MMs00608154

Type: Neutral
Formula: C₁₃H₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)n1nnc2c1cccc2

InChI:

InChI=1/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1175 kcal/mol

Physical Properties
Molecular Weight: 241.225 g/mol	logS: -3.50086	SlogP: 2.2589	Reactive groups: 0

Topological Properties
Globularity: 0.000646716	Sterimol/B1: 2.11222	Sterimol/B2: 2.23443	Sterimol/B3: 4.01581
Sterimol/B4: 4.01751	Sterimol/L: 14.2531

Surface and Volume Properties
Accessible surface: 426.314	Positive charged surface: 183.855	Negative charged surface: 242.459	Volume: 210.75
Hydrophobic surface: 347.82	Hydrophilic surface: 78.494

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.