MMsINC Database Search


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MMsINC code: MMs01307641

Type: Neutral
Formula: C₁₄H₈F₃N₃

SMILES:

Fc1c(F)c(F)ccc1\N=C/1\N=C(N)c2c\1cccc2

InChI:

InChI=1/C14H8F3N3/c15-9-5-6-10(12(17)11(9)16)19-14-8-4-2-1-3-7(8)13(18)20-14/h1-6H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4868 kcal/mol

Physical Properties
Molecular Weight: 275.233 g/mol	logS: -5.04505	SlogP: 2.9011	Reactive groups: 0

Topological Properties
Globularity: 0.0814117	Sterimol/B1: 2.45116	Sterimol/B2: 2.77288	Sterimol/B3: 3.87468
Sterimol/B4: 6.45113	Sterimol/L: 12.6783

Surface and Volume Properties
Accessible surface: 441.433	Positive charged surface: 212.247	Negative charged surface: 229.186	Volume: 225.375
Hydrophobic surface: 327.157	Hydrophilic surface: 114.276

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.