MMsINC Database Search


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MMsINC code: MMs02587110

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cc(OC)ccc1OC

InChI:

InChI=1/C20H16FN3O2/c1-25-14-7-8-19(26-2)16(9-14)18-10-15(17(11-22)20(23)24-18)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.454 kcal/mol

Physical Properties
Molecular Weight: 349.365 g/mol	logS: -5.72711	SlogP: 4.02578	Reactive groups: 0

Topological Properties
Globularity: 0.0286586	Sterimol/B1: 2.57444	Sterimol/B2: 2.87729	Sterimol/B3: 3.29902
Sterimol/B4: 9.49993	Sterimol/L: 14.8042

Surface and Volume Properties
Accessible surface: 592.911	Positive charged surface: 374.128	Negative charged surface: 208.459	Volume: 326.25
Hydrophobic surface: 453.287	Hydrophilic surface: 139.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.