MMsINC Database Search


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MMsINC code: MMs01298367

Type: Neutral
Formula: C₁₄H₉F₂N₃

SMILES:

Fc1cc(F)ccc1\N=C/1\N=C(N)c2c\1cccc2

InChI:

InChI=1/C14H9F2N3/c15-8-5-6-12(11(16)7-8)18-14-10-4-2-1-3-9(10)13(17)19-14/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6712 kcal/mol

Physical Properties
Molecular Weight: 257.243 g/mol	logS: -4.75007	SlogP: 2.762	Reactive groups: 0

Topological Properties
Globularity: 0.0794914	Sterimol/B1: 2.45241	Sterimol/B2: 2.81507	Sterimol/B3: 3.84198
Sterimol/B4: 6.454	Sterimol/L: 12.6836

Surface and Volume Properties
Accessible surface: 435.201	Positive charged surface: 220.818	Negative charged surface: 214.382	Volume: 222.875
Hydrophobic surface: 321.149	Hydrophilic surface: 114.052

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.