MMsINC Database Search


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MMsINC code: MMs00574037

Type: Neutral
Formula: C₂₁H₁₂F₃N₃

SMILES:

Fc1cc(ccc1F)-c1nc(nc(c1)-c1cc(F)ccc1)-c1ccncc1

InChI:

InChI=1/C21H12F3N3/c22-16-3-1-2-14(10-16)19-12-20(15-4-5-17(23)18(24)11-15)27-21(26-19)13-6-8-25-9-7-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7142 kcal/mol

Physical Properties
Molecular Weight: 363.342 g/mol	logS: -7.39056	SlogP: 5.2899	Reactive groups: 0

Topological Properties
Globularity: 8.25231e-07	Sterimol/B1: 2.09861	Sterimol/B2: 2.10243	Sterimol/B3: 4.92308
Sterimol/B4: 8.84523	Sterimol/L: 14.9851

Surface and Volume Properties
Accessible surface: 581.397	Positive charged surface: 270.875	Negative charged surface: 293.916	Volume: 323
Hydrophobic surface: 536.846	Hydrophilic surface: 44.551

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.