MMsINC Database Search


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MMsINC code: MMs01530257

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1n2c(nc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C20H14FN3O/c21-16-10-6-9-15(13-16)20(25)23-19-18(14-7-2-1-3-8-14)22-17-11-4-5-12-24(17)19/h1-13H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.306 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -5.58713	SlogP: 4.439	Reactive groups: 0

Topological Properties
Globularity: 0.0736135	Sterimol/B1: 2.48318	Sterimol/B2: 3.09792	Sterimol/B3: 4.03297
Sterimol/B4: 10.8251	Sterimol/L: 14.6381

Surface and Volume Properties
Accessible surface: 563.497	Positive charged surface: 278.036	Negative charged surface: 285.461	Volume: 309.375
Hydrophobic surface: 523.053	Hydrophilic surface: 40.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.