MMsINC Database Search


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MMsINC code: MMs00121484

Type: Neutral
Formula: C₁₇H₁₂F₃N₃

SMILES:

FC(F)(F)c1nc(nc(Nc2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C17H12F3N3/c18-17(19,20)14-11-15(21-13-9-5-2-6-10-13)23-16(22-14)12-7-3-1-4-8-12/h1-11H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5564 kcal/mol

Physical Properties
Molecular Weight: 315.298 g/mol	logS: -6.11445	SlogP: 5.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0353439	Sterimol/B1: 2.46613	Sterimol/B2: 2.47358	Sterimol/B3: 3.15491
Sterimol/B4: 9.6447	Sterimol/L: 13.6241

Surface and Volume Properties
Accessible surface: 521.986	Positive charged surface: 233.477	Negative charged surface: 283.319	Volume: 276.5
Hydrophobic surface: 375.909	Hydrophilic surface: 146.077

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.