MMsINC Database Search


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MMsINC code: MMs00573926

Type: Neutral
Formula: C₂₁H₁₃F₂N₃

SMILES:

Fc1cc(ccc1)-c1nc(nc(c1)-c1ccc(F)cc1)-c1ccncc1

InChI:

InChI=1/C21H13F2N3/c22-17-6-4-14(5-7-17)19-13-20(16-2-1-3-18(23)12-16)26-21(25-19)15-8-10-24-11-9-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4391 kcal/mol

Physical Properties
Molecular Weight: 345.352 g/mol	logS: -7.09558	SlogP: 5.1508	Reactive groups: 0

Topological Properties
Globularity: 7.97461e-07	Sterimol/B1: 2.09812	Sterimol/B2: 2.10336	Sterimol/B3: 4.94527
Sterimol/B4: 8.75468	Sterimol/L: 14.9743

Surface and Volume Properties
Accessible surface: 575.289	Positive charged surface: 279.857	Negative charged surface: 278.825	Volume: 319
Hydrophobic surface: 530.737	Hydrophilic surface: 44.552

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.