MMsINC Database Search


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MMsINC code: MMs00875856

Type: Neutral
Formula: C₂₁H₁₅F₂N₃

SMILES:

Fc1ccccc1-c1nc(Nc2cc(F)ccc2C)c2c(n1)cccc2

InChI:

InChI=1/C21H15F2N3/c1-13-10-11-14(22)12-19(13)25-21-16-7-3-5-9-18(16)24-20(26-21)15-6-2-4-8-17(15)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4738 kcal/mol

Physical Properties
Molecular Weight: 347.368 g/mol	logS: -7.50209	SlogP: 5.62702	Reactive groups: 0

Topological Properties
Globularity: 0.0512271	Sterimol/B1: 2.69727	Sterimol/B2: 3.49122	Sterimol/B3: 5.57304
Sterimol/B4: 8.29691	Sterimol/L: 13.9239

Surface and Volume Properties
Accessible surface: 579.611	Positive charged surface: 298.898	Negative charged surface: 271.711	Volume: 320.75
Hydrophobic surface: 546.198	Hydrophilic surface: 33.413

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.