MMsINC Database Search


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MMsINC code: MMs00495105

Type: Neutral
Formula: C₁₉H₁₂F₃N₃

SMILES:

FC(F)(F)C=1n2nc(cc2N=C(C=1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H12F3N3/c20-19(21,22)17-11-15(13-7-3-1-4-8-13)23-18-12-16(24-25(17)18)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3292 kcal/mol

Physical Properties
Molecular Weight: 339.32 g/mol	logS: -6.44811	SlogP: 5.5076	Reactive groups: 0

Topological Properties
Globularity: 0.00389363	Sterimol/B1: 2.63753	Sterimol/B2: 2.6396	Sterimol/B3: 3.44413
Sterimol/B4: 6.95251	Sterimol/L: 17.7284

Surface and Volume Properties
Accessible surface: 563.05	Positive charged surface: 228.236	Negative charged surface: 334.813	Volume: 297.25
Hydrophobic surface: 435.738	Hydrophilic surface: 127.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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.